(3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide

C18H25N3O3 — CID 172908596

IUPAC(3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide
SMILESCOc1ccncc1CC(=O)N1C[C@@H](C(N)=O)C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H25N3O3/c1-24-16-6-7-20-10-13(16)9-17(22)21-11-14(18(19)23)8-12-4-2-3-5-15(12)21/h6-7,10,12,14-15H,2-5,8-9,11H2,1H3,(H2,19,23)/t12-,14-,15+/m0/s1
InChIKeyMXUBGPXGMPSEFG-AEGPPILISA-N
MW331.42 g/mol
LogP1.53
Rot. Bonds4

About (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide

(3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide (PubChem CID 172908596) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide
PubChem CID172908596
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide
SMILESCOc1ccncc1CC(=O)N1C[C@@H](C(N)=O)C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H25N3O3/c1-24-16-6-7-20-10-13(16)9-17(22)21-11-14(18(19)23)8-12-4-2-3-5-15(12)21/h6-7,10,12,14-15H,2-5,8-9,11H2,1H3,(H2,19,23)/t12-,14-,15+/m0/s1
InChIKeyMXUBGPXGMPSEFG-AEGPPILISA-N
XLogP1.53
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide (CID 172908596) is (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide is COc1ccncc1CC(=O)N1C[C@@H](C(N)=O)C[C@@H]2CCCC[C@H]21.
What is the InChIKey of (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide?
The InChIKey is MXUBGPXGMPSEFG-AEGPPILISA-N. The full InChI is InChI=1S/C18H25N3O3/c1-24-16-6-7-20-10-13(16)9-17(22)21-11-14(18(19)23)8-12-4-2-3-5-15(12)21/h6-7,10,12,14-15H,2-5,8-9,11H2,1H3,(H2,19,23)/t12-,14-,15+/m0/s1.
What are the key properties of (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide?
(3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-1-[2-(4-methoxy-3-pyridinyl)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 172908596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).