2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

About 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167520395) has the molecular formula C34H41N7OS and a molecular weight of 595.82 g/mol. Its IUPAC name is 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name	2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID	167520395
Molecular Formula	C34H41N7OS
Molecular Weight	595.82 g/mol
Exact Mass	595.31
IUPAC Name	2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILES	CC/C=C1/N=C(NC(=O)c2cccc3c2CN(c2ccc(-c4cnn(CC5CCCCC5)c4C)c(C)n2)CC3)S/C1=N\C
InChI	InChI=1S/C34H41N7OS/c1-5-10-30-33(35-4)43-34(38-30)39-32(42)27-14-9-13-25-17-18-40(21-29(25)27)31-16-15-26(22(2)37-31)28-19-36-41(23(28)3)20-24-11-7-6-8-12-24/h9-10,13-16,19,24H,5-8,11-12,17-18,20-21H2,1-4H3,(H,38,39,42)/b30-10+,35-33-
InChIKey	ZFQDRXBCSTXVPG-XMVFRUFYSA-N
XLogP	6.86
TPSA	87.77 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.82
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167520395) is 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is CC/C=C1/N=C(NC(=O)c2cccc3c2CN(c2ccc(-c4cnn(CC5CCCCC5)c4C)c(C)n2)CC3)S/C1=N\C.

What is the InChIKey of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is ZFQDRXBCSTXVPG-XMVFRUFYSA-N. The full InChI is InChI=1S/C34H41N7OS/c1-5-10-30-33(35-4)43-34(38-30)39-32(42)27-14-9-13-25-17-18-40(21-29(25)27)31-16-15-26(22(2)37-31)28-19-36-41(23(28)3)20-24-11-7-6-8-12-24/h9-10,13-16,19,24H,5-8,11-12,17-18,20-21H2,1-4H3,(H,38,39,42)/b30-10+,35-33-.

What are the key properties of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 595.82 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-methyl-2-pyridinyl]-N-[(4E)-5-methylimino-4-propylidene-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167520395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).