(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

C24H26N6O — CID 122434315

IUPAC(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1C2CN1C
InChIInChI=1S/C24H26N6O/c1-13-5-6-16-17(7-13)14(2)31-22-8-15(11-27-24(22)26)23-19(28-30(4)21(23)10-25)9-20-18(16)12-29(20)3/h5-8,11,14,18,20H,9,12H2,1-4H3,(H2,26,27)/t14-,18?,20?/m1/s1
InChIKeyDKQGCXPSPPPSMP-FHTBDLFWSA-N
MW414.51 g/mol
LogP3.34
Rot. Bonds

About (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (PubChem CID 122434315) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile.

Molecular Properties

Compound Name(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
PubChem CID122434315
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1C2CN1C
InChIInChI=1S/C24H26N6O/c1-13-5-6-16-17(7-13)14(2)31-22-8-15(11-27-24(22)26)23-19(28-30(4)21(23)10-25)9-20-18(16)12-29(20)3/h5-8,11,14,18,20H,9,12H2,1-4H3,(H2,26,27)/t14-,18?,20?/m1/s1
InChIKeyDKQGCXPSPPPSMP-FHTBDLFWSA-N
XLogP3.34
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The IUPAC name of (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (CID 122434315) is (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile.
What is the SMILES notation for (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The canonical SMILES for (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1C2CN1C.
What is the InChIKey of (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The InChIKey is DKQGCXPSPPPSMP-FHTBDLFWSA-N. The full InChI is InChI=1S/C24H26N6O/c1-13-5-6-16-17(7-13)14(2)31-22-8-15(11-27-24(22)26)23-19(28-30(4)21(23)10-25)9-20-18(16)12-29(20)3/h5-8,11,14,18,20H,9,12H2,1-4H3,(H2,26,27)/t14-,18?,20?/m1/s1.
What are the key properties of (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile is sourced from PubChem (CID 122434315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).