(1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

C20H34N4O3 — CID 58834376

IUPAC(1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(N1CCCCCC1)N1CCC[C@H](NC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)C1
InChIInChI=1S/C20H34N4O3/c25-18-12-16-7-8-17(13-18)24(16)19(26)21-15-6-5-11-23(14-15)20(27)22-9-3-1-2-4-10-22/h15-18,25H,1-14H2,(H,21,26)/t15-,16-,17+,18?/m0/s1
InChIKeyXDCUIUDANMCRSC-XNHLSEOASA-N
MW378.52 g/mol
LogP2.14
Rot. Bonds1

About (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 58834376) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID58834376
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name(1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(N1CCCCCC1)N1CCC[C@H](NC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)C1
InChIInChI=1S/C20H34N4O3/c25-18-12-16-7-8-17(13-18)24(16)19(26)21-15-6-5-11-23(14-15)20(27)22-9-3-1-2-4-10-22/h15-18,25H,1-14H2,(H,21,26)/t15-,16-,17+,18?/m0/s1
InChIKeyXDCUIUDANMCRSC-XNHLSEOASA-N
XLogP2.14
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 58834376) is (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(N1CCCCCC1)N1CCC[C@H](NC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)C1.
What is the InChIKey of (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is XDCUIUDANMCRSC-XNHLSEOASA-N. The full InChI is InChI=1S/C20H34N4O3/c25-18-12-16-7-8-17(13-18)24(16)19(26)21-15-6-5-11-23(14-15)20(27)22-9-3-1-2-4-10-22/h15-18,25H,1-14H2,(H,21,26)/t15-,16-,17+,18?/m0/s1.
What are the key properties of (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[(3S)-1-(azepane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 58834376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).