N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide

C20H34N2O2 — CID 11609693

IUPACN-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide
SMILESCCCCCC12CCC(C(=O)N[C@H]3CCCCNC3=O)(CC1)CC2
InChIInChI=1S/C20H34N2O2/c1-2-3-5-8-19-9-12-20(13-10-19,14-11-19)18(24)22-16-7-4-6-15-21-17(16)23/h16H,2-15H2,1H3,(H,21,23)(H,22,24)/t16-,19?,20?/m0/s1
InChIKeyKNDFKRSFYXXTPN-DZIBYMRMSA-N
MW334.50 g/mol
LogP3.69
Rot. Bonds6

About N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide

N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide (PubChem CID 11609693) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide
PubChem CID11609693
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC NameN-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide
SMILESCCCCCC12CCC(C(=O)N[C@H]3CCCCNC3=O)(CC1)CC2
InChIInChI=1S/C20H34N2O2/c1-2-3-5-8-19-9-12-20(13-10-19,14-11-19)18(24)22-16-7-4-6-15-21-17(16)23/h16H,2-15H2,1H3,(H,21,23)(H,22,24)/t16-,19?,20?/m0/s1
InChIKeyKNDFKRSFYXXTPN-DZIBYMRMSA-N
XLogP3.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide (CID 11609693) is N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide is CCCCCC12CCC(C(=O)N[C@H]3CCCCNC3=O)(CC1)CC2.
What is the InChIKey of N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is KNDFKRSFYXXTPN-DZIBYMRMSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-2-3-5-8-19-9-12-20(13-10-19,14-11-19)18(24)22-16-7-4-6-15-21-17(16)23/h16H,2-15H2,1H3,(H,21,23)(H,22,24)/t16-,19?,20?/m0/s1.
What are the key properties of N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide?
N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 334.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxoazepan-3-yl]-4-pentylbicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 11609693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).