(6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole

C31H28N2 — CID 126701068

IUPAC(6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole
SMILESCC1=CCNC(c2ccccc2[C@@H]2c3ccccc3C3C=C(C)C(c4ccccc4)=CN32)=C1
InChIInChI=1S/C31H28N2/c1-21-16-17-32-29(18-21)24-12-6-8-14-26(24)31-27-15-9-7-13-25(27)30-19-22(2)28(20-33(30)31)23-10-4-3-5-11-23/h3-16,18-20,30-32H,17H2,1-2H3/t30?,31-/m1/s1
InChIKeyBGPOPEWYQJCAOZ-NLIBRCFJSA-N
MW428.58 g/mol
LogP7.02
Rot. Bonds3

About (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole

(6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole (PubChem CID 126701068) has the molecular formula C31H28N2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole.

Molecular Properties

Compound Name(6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole
PubChem CID126701068
Molecular FormulaC31H28N2
Molecular Weight428.58 g/mol
Exact Mass428.23
IUPAC Name(6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole
SMILESCC1=CCNC(c2ccccc2[C@@H]2c3ccccc3C3C=C(C)C(c4ccccc4)=CN32)=C1
InChIInChI=1S/C31H28N2/c1-21-16-17-32-29(18-21)24-12-6-8-14-26(24)31-27-15-9-7-13-25(27)30-19-22(2)28(20-33(30)31)23-10-4-3-5-11-23/h3-16,18-20,30-32H,17H2,1-2H3/t30?,31-/m1/s1
InChIKeyBGPOPEWYQJCAOZ-NLIBRCFJSA-N
XLogP7.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-6-(2-methylphenyl)-1,2-dihydropyridine
CID 145067644
4-methyl-6-[2-[(E)-prop-1-enyl]phenyl]-1,2-dihydropyridine
CID 129276692
3-[2-(1,4-dimethyl-5-phenyl-2H-pyridin-2-yl)phenyl]-2,4-dimethyl-5-azatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaene
CID 129229764
2-methyl-6-(7-methyl-6,7-dihydro-4H-benzo[a]quinolizin-6-yl)-3-phenyl-11bH-benzo[a]quinolizine
CID 129125761
CID 87518738
CID 87518738
2,4-dimethyl-3-(2-methyl-3-phenyl-11bH-benzo[a]quinolizin-7-yl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,13-pentaene
CID 145094376
(1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene
CID 102184807
6-methyl-4-phenyl-1,2-dihydropyridine
CID 141134775
diethyl-(3-phenyl-1H-inden-1-yl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
CID 153307772
1-(2-methylpropyl)-3-phenyl-1H-indene
CID 163497952
1-(4,5-dimethylcyclopenta-1,4-dien-1-yl)-2-phenylbenzene;titanium
CID 174347648
(1S)-1-phenoxy-3-phenyl-1H-indene
CID 7055915

Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole?
The IUPAC name of (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole (CID 126701068) is (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole.
What is the SMILES notation for (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole?
The canonical SMILES for (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole is CC1=CCNC(c2ccccc2[C@@H]2c3ccccc3C3C=C(C)C(c4ccccc4)=CN32)=C1.
What is the InChIKey of (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole?
The InChIKey is BGPOPEWYQJCAOZ-NLIBRCFJSA-N. The full InChI is InChI=1S/C31H28N2/c1-21-16-17-32-29(18-21)24-12-6-8-14-26(24)31-27-15-9-7-13-25(27)30-19-22(2)28(20-33(30)31)23-10-4-3-5-11-23/h3-16,18-20,30-32H,17H2,1-2H3/t30?,31-/m1/s1.
What are the key properties of (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole?
(6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole has a molecular weight of 428.58 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-6-[2-(4-methyl-1,2-dihydropyridin-6-yl)phenyl]-3-phenyl-6,10b-dihydropyrido[2,1-a]isoindole is sourced from PubChem (CID 126701068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).