(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine

C74H70N16O3 — CID 165004643

IUPAC(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ccncc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1cnccc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cnccc1-2
InChIInChI=1S/2C25H25N5O.C24H20N6O/c1-4-30-24-18(14-29-30)10-17-12-27-8-7-20(17)21-6-5-15(2)9-22(21)16(3)31-23-11-19(24)13-28-25(23)26;1-4-30-24-18(13-29-30)10-17-7-8-27-14-22(17)20-6-5-15(2)9-21(20)16(3)31-23-11-19(24)12-28-25(23)26;1-14-3-4-19-18-5-6-27-10-17(18)12-30-13-29-21(9-25)23(30)16-8-22(24(26)28-11-16)31-15(2)20(19)7-14/h2*5-9,11-14,16H,4,10H2,1-3H3,(H2,26,28);3-8,10-11,13,15H,12H2,1-2H3,(H2,26,28)/t;;15-/m..1/s1
InChIKeyITSNUYGMVBBEGE-INZYAJRGSA-N
MW1231.48 g/mol
LogP14.19
Rot. Bonds2

About (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine

(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine (PubChem CID 165004643) has the molecular formula C74H70N16O3 and a molecular weight of 1231.48 g/mol. Its IUPAC name is (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine.

Molecular Properties

Compound Name(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
PubChem CID165004643
Molecular FormulaC74H70N16O3
Molecular Weight1231.48 g/mol
Exact Mass1230.58
IUPAC Name(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ccncc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1cnccc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cnccc1-2
InChIInChI=1S/2C25H25N5O.C24H20N6O/c1-4-30-24-18(14-29-30)10-17-12-27-8-7-20(17)21-6-5-15(2)9-22(21)16(3)31-23-11-19(24)13-28-25(23)26;1-4-30-24-18(13-29-30)10-17-7-8-27-14-22(17)20-6-5-15(2)9-21(20)16(3)31-23-11-19(24)12-28-25(23)26;1-14-3-4-19-18-5-6-27-10-17(18)12-30-13-29-21(9-25)23(30)16-8-22(24(26)28-11-16)31-15(2)20(19)7-14/h2*5-9,11-14,16H,4,10H2,1-3H3,(H2,26,28);3-8,10-11,13,15H,12H2,1-2H3,(H2,26,28)/t;;15-/m..1/s1
InChIKeyITSNUYGMVBBEGE-INZYAJRGSA-N
XLogP14.19
TPSA260.34 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.48
LogP ≤ 514.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The IUPAC name of (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine (CID 165004643) is (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine.
What is the SMILES notation for (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The canonical SMILES for (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine is CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ccncc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1cnccc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cnccc1-2.
What is the InChIKey of (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The InChIKey is ITSNUYGMVBBEGE-INZYAJRGSA-N. The full InChI is InChI=1S/2C25H25N5O.C24H20N6O/c1-4-30-24-18(14-29-30)10-17-12-27-8-7-20(17)21-6-5-15(2)9-22(21)16(3)31-23-11-19(24)13-28-25(23)26;1-4-30-24-18(13-29-30)10-17-7-8-27-14-22(17)20-6-5-15(2)9-21(20)16(3)31-23-11-19(24)12-28-25(23)26;1-14-3-4-19-18-5-6-27-10-17(18)12-30-13-29-21(9-25)23(30)16-8-22(24(26)28-11-16)31-15(2)20(19)7-14/h2*5-9,11-14,16H,4,10H2,1-3H3,(H2,26,28);3-8,10-11,13,15H,12H2,1-2H3,(H2,26,28)/t;;15-/m..1/s1.
What are the key properties of (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine has a molecular weight of 1231.48 g/mol, XLogP of 14.19, 2 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine is sourced from PubChem (CID 165004643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).