[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

C30H33N3O4 — CID 145281920

IUPAC[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(CCN1CC2CC(OC(=O)Nc3ccccc3-c3ccccc3)CC2C1)Nc1ccc(CO)cc1
InChIInChI=1S/C30H33N3O4/c34-20-21-10-12-25(13-11-21)31-29(35)14-15-33-18-23-16-26(17-24(23)19-33)37-30(36)32-28-9-5-4-8-27(28)22-6-2-1-3-7-22/h1-13,23-24,26,34H,14-20H2,(H,31,35)(H,32,36)
InChIKeyKTQFYKBMVWRULP-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.13
Rot. Bonds8

About [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (PubChem CID 145281920) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
PubChem CID145281920
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(CCN1CC2CC(OC(=O)Nc3ccccc3-c3ccccc3)CC2C1)Nc1ccc(CO)cc1
InChIInChI=1S/C30H33N3O4/c34-20-21-10-12-25(13-11-21)31-29(35)14-15-33-18-23-16-26(17-24(23)19-33)37-30(36)32-28-9-5-4-8-27(28)22-6-2-1-3-7-22/h1-13,23-24,26,34H,14-20H2,(H,31,35)(H,32,36)
InChIKeyKTQFYKBMVWRULP-UHFFFAOYSA-N
XLogP5.13
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[3-oxo-3-[4-[(sulfonylamino)methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87136699
[2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen
CID 145294330
[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984594
[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11250610
1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine
CID 66756051
tert-butyl 3-[3-[[(3aS,6aR)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate
CID 129049956
(E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid
CID 175166592
[(3aR,6aS)-2-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 174890346
(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597622
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050254
[2-[[4-[2-[3-[2,2-dimethoxyethyl(methyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;molecular hydrogen
CID 145294084

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (CID 145281920) is [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is O=C(CCN1CC2CC(OC(=O)Nc3ccccc3-c3ccccc3)CC2C1)Nc1ccc(CO)cc1.
What is the InChIKey of [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is KTQFYKBMVWRULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c34-20-21-10-12-25(13-11-21)31-29(35)14-15-33-18-23-16-26(17-24(23)19-33)37-30(36)32-28-9-5-4-8-27(28)22-6-2-1-3-7-22/h1-13,23-24,26,34H,14-20H2,(H,31,35)(H,32,36).
What are the key properties of [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?
[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 499.61 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 145281920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).