(1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione

C24H25ClN2O4 — CID 10961182

IUPAC(1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
SMILESCOc1cc2c(cc1OC)[C@]1(Cc3cccc(Cl)c3)C(=O)N3CCC[C@H]3C(=O)N1CC2
InChIInChI=1S/C24H25ClN2O4/c1-30-20-12-16-8-10-27-22(28)19-7-4-9-26(19)23(29)24(27,18(16)13-21(20)31-2)14-15-5-3-6-17(25)11-15/h3,5-6,11-13,19H,4,7-10,14H2,1-2H3/t19-,24+/m0/s1
InChIKeyOLIOLAHAKKGPRQ-YADARESESA-N
MW440.93 g/mol
LogP3.18
Rot. Bonds4

About (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione

(1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione (PubChem CID 10961182) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione.

Molecular Properties

Compound Name(1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
PubChem CID10961182
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name(1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
SMILESCOc1cc2c(cc1OC)[C@]1(Cc3cccc(Cl)c3)C(=O)N3CCC[C@H]3C(=O)N1CC2
InChIInChI=1S/C24H25ClN2O4/c1-30-20-12-16-8-10-27-22(28)19-7-4-9-26(19)23(29)24(27,18(16)13-21(20)31-2)14-15-5-3-6-17(25)11-15/h3,5-6,11-13,19H,4,7-10,14H2,1-2H3/t19-,24+/m0/s1
InChIKeyOLIOLAHAKKGPRQ-YADARESESA-N
XLogP3.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione with MolForge

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Related Compounds

(12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
CID 102208528
(12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
CID 102208533
(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione
CID 101134435
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821
2-(3-chlorophenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944685
2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79922645
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 119033797
2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26512469
6-chloro-3-[(3-chlorophenyl)methyl]-3-(2-methylpyrrolidin-1-yl)-1H-indol-2-one
CID 24950916
2-[(2-chloro-6-methoxyphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103293543
(2R,11bS)-1'-benzyl-3'-(3-chlorophenyl)-9,10-dimethoxyspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione
CID 15129991
2-(3-chlorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932641

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
The IUPAC name of (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione (CID 10961182) is (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione.
What is the SMILES notation for (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
The canonical SMILES for (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione is COc1cc2c(cc1OC)[C@]1(Cc3cccc(Cl)c3)C(=O)N3CCC[C@H]3C(=O)N1CC2.
What is the InChIKey of (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
The InChIKey is OLIOLAHAKKGPRQ-YADARESESA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-30-20-12-16-8-10-27-22(28)19-7-4-9-26(19)23(29)24(27,18(16)13-21(20)31-2)14-15-5-3-6-17(25)11-15/h3,5-6,11-13,19H,4,7-10,14H2,1-2H3/t19-,24+/m0/s1.
What are the key properties of (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione?
(1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione has a molecular weight of 440.93 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-1-[(3-chlorophenyl)methyl]-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione is sourced from PubChem (CID 10961182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).