5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine

C30H32ClN5O — CID 156786867

IUPAC5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
SMILESC#CCCC1(CCOc2ccc3c(c2)C[C@@H](N2CCc4nc(-c5ccccc5Cl)n(C)c4C2)CC3)N=N1
InChIInChI=1S/C30H32ClN5O/c1-3-4-14-30(33-34-30)15-17-37-24-12-10-21-9-11-23(18-22(21)19-24)36-16-13-27-28(20-36)35(2)29(32-27)25-7-5-6-8-26(25)31/h1,5-8,10,12,19,23H,4,9,11,13-18,20H2,2H3/t23-/m0/s1
InChIKeyKBCJCFGPQSVZSG-QHCPKHFHSA-N
MW514.07 g/mol
LogP6.00
Rot. Bonds8

About 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine

5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine (PubChem CID 156786867) has the molecular formula C30H32ClN5O and a molecular weight of 514.07 g/mol. Its IUPAC name is 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
PubChem CID156786867
Molecular FormulaC30H32ClN5O
Molecular Weight514.07 g/mol
Exact Mass513.23
IUPAC Name5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
SMILESC#CCCC1(CCOc2ccc3c(c2)C[C@@H](N2CCc4nc(-c5ccccc5Cl)n(C)c4C2)CC3)N=N1
InChIInChI=1S/C30H32ClN5O/c1-3-4-14-30(33-34-30)15-17-37-24-12-10-21-9-11-23(18-22(21)19-24)36-16-13-27-28(20-36)35(2)29(32-27)25-7-5-6-8-26(25)31/h1,5-8,10,12,19,23H,4,9,11,13-18,20H2,2H3/t23-/m0/s1
InChIKeyKBCJCFGPQSVZSG-QHCPKHFHSA-N
XLogP6.00
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The IUPAC name of 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine (CID 156786867) is 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The canonical SMILES for 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine is C#CCCC1(CCOc2ccc3c(c2)C[C@@H](N2CCc4nc(-c5ccccc5Cl)n(C)c4C2)CC3)N=N1.
What is the InChIKey of 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The InChIKey is KBCJCFGPQSVZSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H32ClN5O/c1-3-4-14-30(33-34-30)15-17-37-24-12-10-21-9-11-23(18-22(21)19-24)36-16-13-27-28(20-36)35(2)29(32-27)25-7-5-6-8-26(25)31/h1,5-8,10,12,19,23H,4,9,11,13-18,20H2,2H3/t23-/m0/s1.
What are the key properties of 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine has a molecular weight of 514.07 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-7-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-chlorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 156786867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).