(3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C25H27N3O5 — CID 100884924

IUPAC(3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCOc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCC[C@H]43)C2=O)cc1OC
InChIInChI=1S/C25H27N3O5/c1-32-19-10-9-16(14-20(19)33-2)11-13-28-23(30)25(22(29)26-24(28)31)15-17-6-3-4-7-18(17)27-12-5-8-21(25)27/h3-4,6-7,9-10,14,21H,5,8,11-13,15H2,1-2H3,(H,26,29,31)/t21-,25-/m0/s1
InChIKeyPWMQBAAJQGLVMB-OFVILXPXSA-N
MW449.51 g/mol
LogP2.54
Rot. Bonds5

About (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

(3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 100884924) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID100884924
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCOc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCC[C@H]43)C2=O)cc1OC
InChIInChI=1S/C25H27N3O5/c1-32-19-10-9-16(14-20(19)33-2)11-13-28-23(30)25(22(29)26-24(28)31)15-17-6-3-4-7-18(17)27-12-5-8-21(25)27/h3-4,6-7,9-10,14,21H,5,8,11-13,15H2,1-2H3,(H,26,29,31)/t21-,25-/m0/s1
InChIKeyPWMQBAAJQGLVMB-OFVILXPXSA-N
XLogP2.54
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11921548
(3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 100869056
(13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 100883761
1'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 44666078
(5S,6'aS)-1-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7655408
3'-methyl-8'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4894712
8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 5298254
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558876
7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4970610
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
(3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124806445
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469

Frequently Asked Questions

What is the IUPAC name of (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 100884924) is (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCC[C@H]43)C2=O)cc1OC.
What is the InChIKey of (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is PWMQBAAJQGLVMB-OFVILXPXSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-32-19-10-9-16(14-20(19)33-2)11-13-28-23(30)25(22(29)26-24(28)31)15-17-6-3-4-7-18(17)27-12-5-8-21(25)27/h3-4,6-7,9-10,14,21H,5,8,11-13,15H2,1-2H3,(H,26,29,31)/t21-,25-/m0/s1.
What are the key properties of (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
(3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 449.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 100884924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).