4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one

C28H37N3O4 — CID 146032436

IUPAC4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(C(=O)N3CCCC4=CC5CC(CN6CCCCC56)C43)CC2=O)c(OC)c1
InChIInChI=1S/C28H37N3O4/c1-34-22-8-9-24(25(15-22)35-2)31-17-21(14-26(31)32)28(33)30-11-5-6-18-12-19-13-20(27(18)30)16-29-10-4-3-7-23(19)29/h8-9,12,15,19-21,23,27H,3-7,10-11,13-14,16-17H2,1-2H3
InChIKeyOOVZXFXYDUXOGW-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.48
Rot. Bonds4

About 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one

4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one (PubChem CID 146032436) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
PubChem CID146032436
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(C(=O)N3CCCC4=CC5CC(CN6CCCCC56)C43)CC2=O)c(OC)c1
InChIInChI=1S/C28H37N3O4/c1-34-22-8-9-24(25(15-22)35-2)31-17-21(14-26(31)32)28(33)30-11-5-6-18-12-19-13-20(27(18)30)16-29-10-4-3-7-23(19)29/h8-9,12,15,19-21,23,27H,3-7,10-11,13-14,16-17H2,1-2H3
InChIKeyOOVZXFXYDUXOGW-UHFFFAOYSA-N
XLogP3.48
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 11946747
(1S,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 135639483
(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 5303159
(4S)-1-(2,4-dimethoxyphenyl)-4-[(2R)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351509
(4R)-1-(2,4-dimethoxyphenyl)-4-[(2R)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351505
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 124939342
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(5-methoxyindol-1-yl)propan-1-one
CID 171152687
1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one
CID 127253257
2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
CID 154808869
5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 135639766
(4R)-1-(2,4-dimethoxyphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351549
1-(2,4-dimethoxyphenyl)-4-(2,3-dimethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 120572209

Frequently Asked Questions

What is the IUPAC name of 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one (CID 146032436) is 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one is COc1ccc(N2CC(C(=O)N3CCCC4=CC5CC(CN6CCCCC56)C43)CC2=O)c(OC)c1.
What is the InChIKey of 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is OOVZXFXYDUXOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-34-22-8-9-24(25(15-22)35-2)31-17-21(14-26(31)32)28(33)30-11-5-6-18-12-19-13-20(27(18)30)16-29-10-4-3-7-23(19)29/h8-9,12,15,19-21,23,27H,3-7,10-11,13-14,16-17H2,1-2H3.
What are the key properties of 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one?
4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 479.62 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 146032436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).