8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone

C36H45N5O4 — CID 144586676

IUPAC8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone
SMILESCCN1C(=O)C2(CCN(C(C)=O)CC2)N=C1c1ccc(-c2ccc3c(c2)CCN(C(C)=O)C3)cc1.O=C(C1CC1)N1CCCC1
InChIInChI=1S/C28H32N4O3.C8H13NO/c1-4-32-26(29-28(27(32)35)12-15-30(16-13-28)19(2)33)22-7-5-21(6-8-22)23-9-10-25-18-31(20(3)34)14-11-24(25)17-23;10-8(7-3-4-7)9-5-1-2-6-9/h5-10,17H,4,11-16,18H2,1-3H3;7H,1-6H2
InChIKeyZOVULFTTXSCMAY-UHFFFAOYSA-N
MW611.79 g/mol
LogP4.27
Rot. Bonds4

About 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone

8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone (PubChem CID 144586676) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone
PubChem CID144586676
Molecular FormulaC36H45N5O4
Molecular Weight611.79 g/mol
Exact Mass611.35
IUPAC Name8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone
SMILESCCN1C(=O)C2(CCN(C(C)=O)CC2)N=C1c1ccc(-c2ccc3c(c2)CCN(C(C)=O)C3)cc1.O=C(C1CC1)N1CCCC1
InChIInChI=1S/C28H32N4O3.C8H13NO/c1-4-32-26(29-28(27(32)35)12-15-30(16-13-28)19(2)33)22-7-5-21(6-8-22)23-9-10-25-18-31(20(3)34)14-11-24(25)17-23;10-8(7-3-4-7)9-5-1-2-6-9/h5-10,17H,4,11-16,18H2,1-3H3;7H,1-6H2
InChIKeyZOVULFTTXSCMAY-UHFFFAOYSA-N
XLogP4.27
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.79
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone with MolForge

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Related Compounds

cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 144586737
6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123959052
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123678001
6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 118619963
3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 144586671
2-(1-acetylpiperidine-4-carbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147293
3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 144586761
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride
CID 68785534
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 129173121
1-(cyclopropanecarbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
CID 56919118
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942823

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone?
The IUPAC name of 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone (CID 144586676) is 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone.
What is the SMILES notation for 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone?
The canonical SMILES for 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone is CCN1C(=O)C2(CCN(C(C)=O)CC2)N=C1c1ccc(-c2ccc3c(c2)CCN(C(C)=O)C3)cc1.O=C(C1CC1)N1CCCC1.
What is the InChIKey of 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone?
The InChIKey is ZOVULFTTXSCMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3.C8H13NO/c1-4-32-26(29-28(27(32)35)12-15-30(16-13-28)19(2)33)22-7-5-21(6-8-22)23-9-10-25-18-31(20(3)34)14-11-24(25)17-23;10-8(7-3-4-7)9-5-1-2-6-9/h5-10,17H,4,11-16,18H2,1-3H3;7H,1-6H2.
What are the key properties of 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone?
8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone has a molecular weight of 611.79 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone is sourced from PubChem (CID 144586676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).