N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide

C34H36N6O3 — CID 18536154

IUPACN-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide
SMILESN#Cc1ccc2cc1Oc1ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIInChI=1S/C34H36N6O3/c35-14-24-2-1-21-12-31(24)43-29-3-4-30(34(42)37-33-25-8-22-7-23(10-25)11-26(33)9-22)27(13-29)17-39-6-5-38(19-32(39)41)18-28-15-36-20-40(28)16-21/h1-4,12-13,15,20,22-23,25-26,33H,5-11,16-19H2,(H,37,42)
InChIKeyYOSWFXLZVOUMIC-UHFFFAOYSA-N
MW576.70 g/mol
LogP4.31
Rot. Bonds2

About N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide

N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide (PubChem CID 18536154) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide
PubChem CID18536154
Molecular FormulaC34H36N6O3
Molecular Weight576.70 g/mol
Exact Mass576.28
IUPAC NameN-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide
SMILESN#Cc1ccc2cc1Oc1ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIInChI=1S/C34H36N6O3/c35-14-24-2-1-21-12-31(24)43-29-3-4-30(34(42)37-33-25-8-22-7-23(10-25)11-26(33)9-22)27(13-29)17-39-6-5-38(19-32(39)41)18-28-15-36-20-40(28)16-21/h1-4,12-13,15,20,22-23,25-26,33H,5-11,16-19H2,(H,37,42)
InChIKeyYOSWFXLZVOUMIC-UHFFFAOYSA-N
XLogP4.31
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide (CID 18536154) is N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide is N#Cc1ccc2cc1Oc1ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(c1)CN1CCN(CC1=O)Cc1cncn1C2.
What is the InChIKey of N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide?
The InChIKey is YOSWFXLZVOUMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3/c35-14-24-2-1-21-12-31(24)43-29-3-4-30(34(42)37-33-25-8-22-7-23(10-25)11-26(33)9-22)27(13-29)17-39-6-5-38(19-32(39)41)18-28-15-36-20-40(28)16-21/h1-4,12-13,15,20,22-23,25-26,33H,5-11,16-19H2,(H,37,42).
What are the key properties of N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide?
N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-10-cyano-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-4-carboxamide is sourced from PubChem (CID 18536154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).