23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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

C23H19N7O — CID 165039387

IUPAC23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nnn1Cc1cccnc1-2
InChIInChI=1S/C23H19N7O/c1-13-5-6-17-18(8-13)14(2)31-20-9-16(11-27-23(20)25)22-19(10-24)28-29-30(22)12-15-4-3-7-26-21(15)17/h3-9,11,14H,12H2,1-2H3,(H2,25,27)
InChIKeyJGWWSQMFBOYAMS-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.67
Rot. Bonds

About 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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

23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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 (PubChem CID 165039387) has the molecular formula C23H19N7O and a molecular weight of 409.45 g/mol. Its IUPAC name is 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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.

Molecular Properties

Compound Name23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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
PubChem CID165039387
Molecular FormulaC23H19N7O
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nnn1Cc1cccnc1-2
InChIInChI=1S/C23H19N7O/c1-13-5-6-17-18(8-13)14(2)31-20-9-16(11-27-23(20)25)22-19(10-24)28-29-30(22)12-15-4-3-7-26-21(15)17/h3-9,11,14H,12H2,1-2H3,(H2,25,27)
InChIKeyJGWWSQMFBOYAMS-UHFFFAOYSA-N
XLogP3.67
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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 with MolForge

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Related Compounds

(20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-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
CID 165052514
(20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-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
CID 164719024
(19R)-3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 165047029
22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164979222
(19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 165080440
23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 166836430
(19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 165095131
3-ethyl-10-methoxy-17,20-dimethyl-21-oxa-3,4,12,24-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 165024205
(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile
CID 164718690
22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164719325
(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
CID 165025317
3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
CID 165057546

Frequently Asked Questions

What is the IUPAC name of 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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?
The IUPAC name of 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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 (CID 165039387) is 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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.
What is the SMILES notation for 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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?
The canonical SMILES for 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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 is Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nnn1Cc1cccnc1-2.
What is the InChIKey of 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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?
The InChIKey is JGWWSQMFBOYAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O/c1-13-5-6-17-18(8-13)14(2)31-20-9-16(11-27-23(20)25)22-19(10-24)28-29-30(22)12-15-4-3-7-26-21(15)17/h3-9,11,14H,12H2,1-2H3,(H2,25,27).
What are the key properties of 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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?
23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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 has a molecular weight of 409.45 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[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 is sourced from PubChem (CID 165039387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).