4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C30H38N6O — CID 130364473

IUPAC4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC(C)c1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIInChI=1S/C30H38N6O/c1-21(2)25-11-23(18-35-9-7-34(4)8-10-35)12-27(14-25)33-30(37)24-5-6-29-22(3)17-36(19-26(29)13-24)28-15-31-20-32-16-28/h5-6,11-16,20-22H,7-10,17-19H2,1-4H3,(H,33,37)
InChIKeyYVFSNJNTIVOKAV-UHFFFAOYSA-N
MW498.68 g/mol
LogP4.72
Rot. Bonds6

About 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364473) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364473
Molecular FormulaC30H38N6O
Molecular Weight498.68 g/mol
Exact Mass498.31
IUPAC Name4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC(C)c1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIInChI=1S/C30H38N6O/c1-21(2)25-11-23(18-35-9-7-34(4)8-10-35)12-27(14-25)33-30(37)24-5-6-29-22(3)17-36(19-26(29)13-24)28-15-31-20-32-16-28/h5-6,11-16,20-22H,7-10,17-19H2,1-4H3,(H,33,37)
InChIKeyYVFSNJNTIVOKAV-UHFFFAOYSA-N
XLogP4.72
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364473) is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC(C)c1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1.
What is the InChIKey of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is YVFSNJNTIVOKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-21(2)25-11-23(18-35-9-7-34(4)8-10-35)12-27(14-25)33-30(37)24-5-6-29-22(3)17-36(19-26(29)13-24)28-15-31-20-32-16-28/h5-6,11-16,20-22H,7-10,17-19H2,1-4H3,(H,33,37).
What are the key properties of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 498.68 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylphenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).