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

C21H36N4O3 — CID 58834380

IUPAC(1S,5R)-N-[(3S)-1-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(N1CCCCCCC1)N1CCC[C@H](NC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)C1
InChIInChI=1S/C21H36N4O3/c26-19-13-17-8-9-18(14-19)25(17)20(27)22-16-7-6-12-24(15-16)21(28)23-10-4-2-1-3-5-11-23/h16-19,26H,1-15H2,(H,22,27)/t16-,17-,18+,19?/m0/s1
InChIKeyJHWNLLPSVGLRJA-HTUJPFKRSA-N
MW392.54 g/mol
LogP2.53
Rot. Bonds1

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

(1S,5R)-N-[(3S)-1-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 58834380) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is (1S,5R)-N-[(3S)-1-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[(3S)-1-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID58834380
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name(1S,5R)-N-[(3S)-1-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(N1CCCCCCC1)N1CCC[C@H](NC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)C1
InChIInChI=1S/C21H36N4O3/c26-19-13-17-8-9-18(14-19)25(17)20(27)22-16-7-6-12-24(15-16)21(28)23-10-4-2-1-3-5-11-23/h16-19,26H,1-15H2,(H,22,27)/t16-,17-,18+,19?/m0/s1
InChIKeyJHWNLLPSVGLRJA-HTUJPFKRSA-N
XLogP2.53
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.53
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-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5R)-N-[(3S)-1-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 58834380) is (1S,5R)-N-[(3S)-1-(azocane-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-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5R)-N-[(3S)-1-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(N1CCCCCCC1)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-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is JHWNLLPSVGLRJA-HTUJPFKRSA-N. The full InChI is InChI=1S/C21H36N4O3/c26-19-13-17-8-9-18(14-19)25(17)20(27)22-16-7-6-12-24(15-16)21(28)23-10-4-2-1-3-5-11-23/h16-19,26H,1-15H2,(H,22,27)/t16-,17-,18+,19?/m0/s1.
What are the key properties of (1S,5R)-N-[(3S)-1-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5R)-N-[(3S)-1-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 392.54 g/mol, XLogP of 2.53, 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-(azocane-1-carbonyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 58834380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).