(2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine

C34H33N3 — CID 130375405

IUPAC(2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine
SMILESCc1c(C2c3cccc4cccc(c34)N(C)[C@H]2C)cccc1N1c2cccc3cccc(c23)N(C)[C@@H]1C
InChIInChI=1S/C34H33N3/c1-21-26(32-22(2)35(4)29-18-7-12-24-11-6-16-27(32)33(24)29)15-10-17-28(21)37-23(3)36(5)30-19-8-13-25-14-9-20-31(37)34(25)30/h6-20,22-23,32H,1-5H3/t22-,23-,32?/m0/s1
InChIKeyGKYALHVCTXXEQY-IEBJFOEZSA-N
MW483.66 g/mol
LogP8.21
Rot. Bonds2

About (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine

(2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine (PubChem CID 130375405) has the molecular formula C34H33N3 and a molecular weight of 483.66 g/mol. Its IUPAC name is (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine.

Molecular Properties

Compound Name(2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine
PubChem CID130375405
Molecular FormulaC34H33N3
Molecular Weight483.66 g/mol
Exact Mass483.27
IUPAC Name(2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine
SMILESCc1c(C2c3cccc4cccc(c34)N(C)[C@H]2C)cccc1N1c2cccc3cccc(c23)N(C)[C@@H]1C
InChIInChI=1S/C34H33N3/c1-21-26(32-22(2)35(4)29-18-7-12-24-11-6-16-27(32)33(24)29)15-10-17-28(21)37-23(3)36(5)30-19-8-13-25-14-9-20-31(37)34(25)30/h6-20,22-23,32H,1-5H3/t22-,23-,32?/m0/s1
InChIKeyGKYALHVCTXXEQY-IEBJFOEZSA-N
XLogP8.21
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine?
The IUPAC name of (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine (CID 130375405) is (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine.
What is the SMILES notation for (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine?
The canonical SMILES for (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine is Cc1c(C2c3cccc4cccc(c34)N(C)[C@H]2C)cccc1N1c2cccc3cccc(c23)N(C)[C@@H]1C.
What is the InChIKey of (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine?
The InChIKey is GKYALHVCTXXEQY-IEBJFOEZSA-N. The full InChI is InChI=1S/C34H33N3/c1-21-26(32-22(2)35(4)29-18-7-12-24-11-6-16-27(32)33(24)29)15-10-17-28(21)37-23(3)36(5)30-19-8-13-25-14-9-20-31(37)34(25)30/h6-20,22-23,32H,1-5H3/t22-,23-,32?/m0/s1.
What are the key properties of (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine?
(2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine has a molecular weight of 483.66 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2S)-1,2-dimethyl-2,3-dihydrobenzo[de]quinolin-3-yl]-2-methylphenyl]-2,3-dimethyl-2H-perimidine is sourced from PubChem (CID 130375405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).