N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide

C22H38N4O2 — CID 110195143

IUPACN-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
SMILESO=C(CN1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2)NCCCN1CCCCCC1
InChIInChI=1S/C22H38N4O2/c27-21(23-9-6-12-24-10-3-1-2-4-11-24)17-25-14-18-13-19(16-25)20-7-5-8-22(28)26(20)15-18/h18-20H,1-17H2,(H,23,27)/t18-,19-,20-/m1/s1
InChIKeyNKFNVXPBIXTCPU-VAMGGRTRSA-N
MW390.57 g/mol
LogP1.70
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide

N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide (PubChem CID 110195143) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
PubChem CID110195143
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
SMILESO=C(CN1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2)NCCCN1CCCCCC1
InChIInChI=1S/C22H38N4O2/c27-21(23-9-6-12-24-10-3-1-2-4-11-24)17-25-14-18-13-19(16-25)20-7-5-8-22(28)26(20)15-18/h18-20H,1-17H2,(H,23,27)/t18-,19-,20-/m1/s1
InChIKeyNKFNVXPBIXTCPU-VAMGGRTRSA-N
XLogP1.70
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 110195148
N-(1-benzylpiperidin-4-yl)-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 134804091
(1R,2R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 162966905
N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide
CID 87014329
(2R)-11-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804089
2-(2-oxopiperidin-1-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119393442
N-[3-(azepan-1-yl)propyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 3244152
2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22522552
(1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195617
2-(cyclopropylamino)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 60843562
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 134804376

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide (CID 110195143) is N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide is O=C(CN1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
The InChIKey is NKFNVXPBIXTCPU-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H38N4O2/c27-21(23-9-6-12-24-10-3-1-2-4-11-24)17-25-14-18-13-19(16-25)20-7-5-8-22(28)26(20)15-18/h18-20H,1-17H2,(H,23,27)/t18-,19-,20-/m1/s1.
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide has a molecular weight of 390.57 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide is sourced from PubChem (CID 110195143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).