N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide

C27H34N6O4 — CID 23725397

IUPACN'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide
SMILESCOC1CCC(NC(=O)C(=O)Nc2[nH]n(C3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c3c2cnc2nccc23)CC1
InChIInChI=1S/C27H34N6O4/c1-37-18-4-2-17(3-5-18)30-25(34)26(35)31-24-20-13-29-23-19(6-7-28-23)22(20)33(32-24)21-15-8-14-9-16(21)12-27(36,10-14)11-15/h6-7,13-18,21,32,36H,2-5,8-12H2,1H3,(H,30,34)(H,31,35)/t14?,15-,16+,17?,18?,21?,27?
InChIKeyAZSVIYJGVWLBHC-ZCLMTYGQSA-N
MW506.61 g/mol
LogP3.04
Rot. Bonds4

About N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide

N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide (PubChem CID 23725397) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide.

Molecular Properties

Compound NameN'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide
PubChem CID23725397
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC NameN'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide
SMILESCOC1CCC(NC(=O)C(=O)Nc2[nH]n(C3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c3c2cnc2nccc23)CC1
InChIInChI=1S/C27H34N6O4/c1-37-18-4-2-17(3-5-18)30-25(34)26(35)31-24-20-13-29-23-19(6-7-28-23)22(20)33(32-24)21-15-8-14-9-16(21)12-27(36,10-14)11-15/h6-7,13-18,21,32,36H,2-5,8-12H2,1H3,(H,30,34)(H,31,35)/t14?,15-,16+,17?,18?,21?,27?
InChIKeyAZSVIYJGVWLBHC-ZCLMTYGQSA-N
XLogP3.04
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide?
The IUPAC name of N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide (CID 23725397) is N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide.
What is the SMILES notation for N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide?
The canonical SMILES for N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide is COC1CCC(NC(=O)C(=O)Nc2[nH]n(C3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c3c2cnc2nccc23)CC1.
What is the InChIKey of N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide?
The InChIKey is AZSVIYJGVWLBHC-ZCLMTYGQSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-37-18-4-2-17(3-5-18)30-25(34)26(35)31-24-20-13-29-23-19(6-7-28-23)22(20)33(32-24)21-15-8-14-9-16(21)12-27(36,10-14)11-15/h6-7,13-18,21,32,36H,2-5,8-12H2,1H3,(H,30,34)(H,31,35)/t14?,15-,16+,17?,18?,21?,27?.
What are the key properties of N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide?
N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide has a molecular weight of 506.61 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide is sourced from PubChem (CID 23725397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).