9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C28H30N4O3 — CID 110151259

IUPAC9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1ccc(C(=O)N2CCCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1NCc1cccnc1
InChIInChI=1S/C28H30N4O3/c1-21-10-11-23(17-25(21)30-19-22-7-5-14-29-18-22)26(33)31-15-6-12-28(13-16-31)20-32(27(34)35-28)24-8-3-2-4-9-24/h2-5,7-11,14,17-18,30H,6,12-13,15-16,19-20H2,1H3
InChIKeyVRDKZPLPAVWGNQ-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.02
Rot. Bonds5

About 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 110151259) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID110151259
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1ccc(C(=O)N2CCCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1NCc1cccnc1
InChIInChI=1S/C28H30N4O3/c1-21-10-11-23(17-25(21)30-19-22-7-5-14-29-18-22)26(33)31-15-6-12-28(13-16-31)20-32(27(34)35-28)24-8-3-2-4-9-24/h2-5,7-11,14,17-18,30H,6,12-13,15-16,19-20H2,1H3
InChIKeyVRDKZPLPAVWGNQ-UHFFFAOYSA-N
XLogP5.02
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124940051
N,N-dimethyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110151824
(3S)-N,N-dimethyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125026063
(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124961420
[4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
CID 125021724
3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110076363
(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide
CID 129458336
(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490863
(5R)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490864
9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075190
8-(6-methylpyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70729484
9-(2,2-diphenylacetyl)-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 132772541

Frequently Asked Questions

What is the IUPAC name of 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 110151259) is 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cc1ccc(C(=O)N2CCCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1NCc1cccnc1.
What is the InChIKey of 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is VRDKZPLPAVWGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-21-10-11-23(17-25(21)30-19-22-7-5-14-29-18-22)26(33)31-15-6-12-28(13-16-31)20-32(27(34)35-28)24-8-3-2-4-9-24/h2-5,7-11,14,17-18,30H,6,12-13,15-16,19-20H2,1H3.
What are the key properties of 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 470.57 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 110151259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).