[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate

C34H38N6O4S — CID 175822926

IUPAC[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate
SMILESN#CCC1CCC(n2c(COC(=O)NC34CC5CC(CC(C5)C3)C4)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C34H38N6O4S/c35-12-10-22-6-8-26(9-7-22)40-30(21-44-33(41)38-34-17-23-14-24(18-34)16-25(15-23)19-34)37-29-20-36-32-28(31(29)40)11-13-39(32)45(42,43)27-4-2-1-3-5-27/h1-5,11,13,20,22-26H,6-10,14-19,21H2,(H,38,41)
InChIKeyAPDXBCQHRYDADY-UHFFFAOYSA-N
MW626.78 g/mol
LogP6.46
Rot. Bonds7

About [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate

[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate (PubChem CID 175822926) has the molecular formula C34H38N6O4S and a molecular weight of 626.78 g/mol. Its IUPAC name is [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate.

Molecular Properties

Compound Name[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate
PubChem CID175822926
Molecular FormulaC34H38N6O4S
Molecular Weight626.78 g/mol
Exact Mass626.27
IUPAC Name[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate
SMILESN#CCC1CCC(n2c(COC(=O)NC34CC5CC(CC(C5)C3)C4)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C34H38N6O4S/c35-12-10-22-6-8-26(9-7-22)40-30(21-44-33(41)38-34-17-23-14-24(18-34)16-25(15-23)19-34)37-29-20-36-32-28(31(29)40)11-13-39(32)45(42,43)27-4-2-1-3-5-27/h1-5,11,13,20,22-26H,6-10,14-19,21H2,(H,38,41)
InChIKeyAPDXBCQHRYDADY-UHFFFAOYSA-N
XLogP6.46
TPSA131.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide
CID 134611559
N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide
CID 146193404
2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146193303
[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate
CID 58395545
CID 67343795
CID 67343795
10-(benzenesulfonyl)-4-(chloromethyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67342363
N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide
CID 123189665
3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid
CID 123358800
ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate
CID 135126514
tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67344393
N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide
CID 135143030
4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
CID 163210662

Frequently Asked Questions

What is the IUPAC name of [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate?
The IUPAC name of [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate (CID 175822926) is [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate.
What is the SMILES notation for [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate?
The canonical SMILES for [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate is N#CCC1CCC(n2c(COC(=O)NC34CC5CC(CC(C5)C3)C4)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.
What is the InChIKey of [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate?
The InChIKey is APDXBCQHRYDADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4S/c35-12-10-22-6-8-26(9-7-22)40-30(21-44-33(41)38-34-17-23-14-24(18-34)16-25(15-23)19-34)37-29-20-36-32-28(31(29)40)11-13-39(32)45(42,43)27-4-2-1-3-5-27/h1-5,11,13,20,22-26H,6-10,14-19,21H2,(H,38,41).
What are the key properties of [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate?
[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate has a molecular weight of 626.78 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate is sourced from PubChem (CID 175822926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).