N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide

C22H32N4O3 — CID 171915575

IUPACN-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CC[C@@H](C(=O)N2CCCC2)CN(C2CCOCC2)C1)c1cccnc1
InChIInChI=1S/C22H32N4O3/c27-21(17-4-3-9-23-14-17)24-19-6-5-18(22(28)25-10-1-2-11-25)15-26(16-19)20-7-12-29-13-8-20/h3-4,9,14,18-20H,1-2,5-8,10-13,15-16H2,(H,24,27)/t18-,19+/m1/s1
InChIKeyIHCWCIBQJDMDMO-MOPGFXCFSA-N
MW400.52 g/mol
LogP1.69
Rot. Bonds4

About N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide

N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide (PubChem CID 171915575) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide
PubChem CID171915575
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CC[C@@H](C(=O)N2CCCC2)CN(C2CCOCC2)C1)c1cccnc1
InChIInChI=1S/C22H32N4O3/c27-21(17-4-3-9-23-14-17)24-19-6-5-18(22(28)25-10-1-2-11-25)15-26(16-19)20-7-12-29-13-8-20/h3-4,9,14,18-20H,1-2,5-8,10-13,15-16H2,(H,24,27)/t18-,19+/m1/s1
InChIKeyIHCWCIBQJDMDMO-MOPGFXCFSA-N
XLogP1.69
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-cyclopentylpyridine-3-carboxamide
CID 805532
N-(oxetan-3-yl)pyridine-3-carboxamide
CID 66910448
[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone
CID 171386468
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 165426775
N-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 47796916
4-[3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid
CID 66622606
N-[1-(4-butylcyclohexanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 60591003
N-[1-(2-chlorobenzoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 47797182
oxan-4-yl(pyridin-3-yl)methanone
CID 11321445
N-[2-[[(3S)-1-cyclopentylpiperidine-3-carbonyl]amino]ethyl]pyridine-3-carboxamide
CID 97203330
N-[2-[(1-cyclopentylpiperidine-3-carbonyl)amino]ethyl]pyridine-3-carboxamide
CID 72909443
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide (CID 171915575) is N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide is O=C(N[C@H]1CC[C@@H](C(=O)N2CCCC2)CN(C2CCOCC2)C1)c1cccnc1.
What is the InChIKey of N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide?
The InChIKey is IHCWCIBQJDMDMO-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H32N4O3/c27-21(17-4-3-9-23-14-17)24-19-6-5-18(22(28)25-10-1-2-11-25)15-26(16-19)20-7-12-29-13-8-20/h3-4,9,14,18-20H,1-2,5-8,10-13,15-16H2,(H,24,27)/t18-,19+/m1/s1.
What are the key properties of N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide?
N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171915575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).