N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide

C20H31N3O3 — CID 59873483

IUPACN-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC=CCC1C(=O)N[C@H]1CCCCN(CC(O)N2CCCC2)C1=O
InChIInChI=1S/C20H31N3O3/c1-15-8-2-3-9-16(15)19(25)21-17-10-4-5-13-23(20(17)26)14-18(24)22-11-6-7-12-22/h2-3,8,16-18,24H,4-7,9-14H2,1H3,(H,21,25)/t16?,17-,18?/m0/s1
InChIKeyAMTZDOLHQWELAD-ADKAHSJRSA-N
MW361.49 g/mol
LogP1.42
Rot. Bonds5

About N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide

N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 59873483) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID59873483
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC=CCC1C(=O)N[C@H]1CCCCN(CC(O)N2CCCC2)C1=O
InChIInChI=1S/C20H31N3O3/c1-15-8-2-3-9-16(15)19(25)21-17-10-4-5-13-23(20(17)26)14-18(24)22-11-6-7-12-22/h2-3,8,16-18,24H,4-7,9-14H2,1H3,(H,21,25)/t16?,17-,18?/m0/s1
InChIKeyAMTZDOLHQWELAD-ADKAHSJRSA-N
XLogP1.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide (CID 59873483) is N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide is CC1=CC=CCC1C(=O)N[C@H]1CCCCN(CC(O)N2CCCC2)C1=O.
What is the InChIKey of N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is AMTZDOLHQWELAD-ADKAHSJRSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-8-2-3-9-16(15)19(25)21-17-10-4-5-13-23(20(17)26)14-18(24)22-11-6-7-12-22/h2-3,8,16-18,24H,4-7,9-14H2,1H3,(H,21,25)/t16?,17-,18?/m0/s1.
What are the key properties of N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 59873483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).