(1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene

C30H32N2O — CID 10071729

IUPAC(1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
SMILESCOc1cccc([C@]23CCN(CCCc4ccccc4)[C@H](Cc4[nH]c5ccccc5c42)C3)c1
InChIInChI=1S/C30H32N2O/c1-33-25-13-7-12-23(19-25)30-16-18-32(17-8-11-22-9-3-2-4-10-22)24(21-30)20-28-29(30)26-14-5-6-15-27(26)31-28/h2-7,9-10,12-15,19,24,31H,8,11,16-18,20-21H2,1H3/t24-,30-/m1/s1
InChIKeySTTGIGXOAFDMDM-AYWVHJORSA-N
MW436.60 g/mol
LogP6.12
Rot. Bonds6

About (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene

(1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene (PubChem CID 10071729) has the molecular formula C30H32N2O and a molecular weight of 436.60 g/mol. Its IUPAC name is (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name(1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
PubChem CID10071729
Molecular FormulaC30H32N2O
Molecular Weight436.60 g/mol
Exact Mass436.25
IUPAC Name(1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
SMILESCOc1cccc([C@]23CCN(CCCc4ccccc4)[C@H](Cc4[nH]c5ccccc5c42)C3)c1
InChIInChI=1S/C30H32N2O/c1-33-25-13-7-12-23(19-25)30-16-18-32(17-8-11-22-9-3-2-4-10-22)24(21-30)20-28-29(30)26-14-5-6-15-27(26)31-28/h2-7,9-10,12-15,19,24,31H,8,11,16-18,20-21H2,1H3/t24-,30-/m1/s1
InChIKeySTTGIGXOAFDMDM-AYWVHJORSA-N
XLogP6.12
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene with MolForge

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Related Compounds

3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol
CID 10409197
(1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene
CID 10022797
1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
CID 57143507
4-[1-benzyl-4-(3-methoxyphenyl)piperidin-4-yl]phenol
CID 22729919
(1R,5R,9R)-5-(3-methoxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ol
CID 16756733
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
1-[4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]butan-1-one
CID 19435136
(1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine
CID 11732266
(4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846999
9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435451
(4aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846975
(4aS,11aR)-8-chloro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693482

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The IUPAC name of (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene (CID 10071729) is (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The canonical SMILES for (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene is COc1cccc([C@]23CCN(CCCc4ccccc4)[C@H](Cc4[nH]c5ccccc5c42)C3)c1.
What is the InChIKey of (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The InChIKey is STTGIGXOAFDMDM-AYWVHJORSA-N. The full InChI is InChI=1S/C30H32N2O/c1-33-25-13-7-12-23(19-25)30-16-18-32(17-8-11-22-9-3-2-4-10-22)24(21-30)20-28-29(30)26-14-5-6-15-27(26)31-28/h2-7,9-10,12-15,19,24,31H,8,11,16-18,20-21H2,1H3/t24-,30-/m1/s1.
What are the key properties of (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
(1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene has a molecular weight of 436.60 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 10071729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).