(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

C31H36N4O2 — CID 161426948

IUPAC(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
SMILESCc1ccc(N2CCN(CCCOc3cc4cc5c(cc4cc3C)C(=O)N3CCC[C@H]3C=N5)CC2)cc1
InChIInChI=1S/C31H36N4O2/c1-22-6-8-26(9-7-22)34-14-12-33(13-15-34)10-4-16-37-30-20-25-19-29-28(18-24(25)17-23(30)2)31(36)35-11-3-5-27(35)21-32-29/h6-9,17-21,27H,3-5,10-16H2,1-2H3/t27-/m0/s1
InChIKeyWZFMCOKSBXVPIH-MHZLTWQESA-N
MW496.66 g/mol
LogP5.37
Rot. Bonds6

About (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (PubChem CID 161426948) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.

Molecular Properties

Compound Name(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
PubChem CID161426948
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
SMILESCc1ccc(N2CCN(CCCOc3cc4cc5c(cc4cc3C)C(=O)N3CCC[C@H]3C=N5)CC2)cc1
InChIInChI=1S/C31H36N4O2/c1-22-6-8-26(9-7-22)34-14-12-33(13-15-34)10-4-16-37-30-20-25-19-29-28(18-24(25)17-23(30)2)31(36)35-11-3-5-27(35)21-32-29/h6-9,17-21,27H,3-5,10-16H2,1-2H3/t27-/m0/s1
InChIKeyWZFMCOKSBXVPIH-MHZLTWQESA-N
XLogP5.37
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S)-15-methyl-14-[4-[4-(4-methylphenyl)piperazin-1-yl]butoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[10-[4-(4-methylphenyl)piperazin-1-yl]decoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[2-[4-(4-methylphenyl)piperazin-1-yl]ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[7-[4-(4-methylphenyl)piperazin-1-yl]heptoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[6-[4-(4-methylphenyl)piperazin-1-yl]hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[9-[4-(4-methylphenyl)piperazin-1-yl]nonoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[5-[4-(4-methylphenyl)piperazin-1-yl]pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one;(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 161426947
(7S)-15-methyl-14-[5-(4-methylpiperazin-1-yl)pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159036589
(7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 160606554
(7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 160606556
(7S)-14-methyl-15-[2-(4-methylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 161204077
(7S)-15-methyl-14-[6-(4-pyridin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159509087
(7S)-15-methyl-14-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159003333
(7S)-15-[2-(4-acetylpiperazin-1-yl)ethoxy]-14-methyl-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 158625471
(6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345599
(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene
CID 159435528
(6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345581
(6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 70808111

Frequently Asked Questions

What is the IUPAC name of (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The IUPAC name of (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (CID 161426948) is (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.
What is the SMILES notation for (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The canonical SMILES for (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is Cc1ccc(N2CCN(CCCOc3cc4cc5c(cc4cc3C)C(=O)N3CCC[C@H]3C=N5)CC2)cc1.
What is the InChIKey of (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The InChIKey is WZFMCOKSBXVPIH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N4O2/c1-22-6-8-26(9-7-22)34-14-12-33(13-15-34)10-4-16-37-30-20-25-19-29-28(18-24(25)17-23(30)2)31(36)35-11-3-5-27(35)21-32-29/h6-9,17-21,27H,3-5,10-16H2,1-2H3/t27-/m0/s1.
What are the key properties of (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
(7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one has a molecular weight of 496.66 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-methyl-14-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is sourced from PubChem (CID 161426948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).