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

C33H42N6O — CID 130364464

IUPACN-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21
InChIInChI=1S/C33H42N6O/c1-24-20-39(31-18-34-23-35-19-31)22-29-16-27(8-9-32(24)29)33(40)36-30-15-25(21-38-12-10-37(2)11-13-38)14-28(17-30)26-6-4-3-5-7-26/h8-9,14-19,23-24,26H,3-7,10-13,20-22H2,1-2H3,(H,36,40)
InChIKeyRFKIMRWCLPYQNL-UHFFFAOYSA-N
MW538.74 g/mol
LogP5.65
Rot. Bonds6

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

N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364464) has the molecular formula C33H42N6O and a molecular weight of 538.74 g/mol. Its IUPAC name is N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364464
Molecular FormulaC33H42N6O
Molecular Weight538.74 g/mol
Exact Mass538.34
IUPAC NameN-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21
InChIInChI=1S/C33H42N6O/c1-24-20-39(31-18-34-23-35-19-31)22-29-16-27(8-9-32(24)29)33(40)36-30-15-25(21-38-12-10-37(2)11-13-38)14-28(17-30)26-6-4-3-5-7-26/h8-9,14-19,23-24,26H,3-7,10-13,20-22H2,1-2H3,(H,36,40)
InChIKeyRFKIMRWCLPYQNL-UHFFFAOYSA-N
XLogP5.65
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364464) is N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21.
What is the InChIKey of N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is RFKIMRWCLPYQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O/c1-24-20-39(31-18-34-23-35-19-31)22-29-16-27(8-9-32(24)29)33(40)36-30-15-25(21-38-12-10-37(2)11-13-38)14-28(17-30)26-6-4-3-5-7-26/h8-9,14-19,23-24,26H,3-7,10-13,20-22H2,1-2H3,(H,36,40).
What are the key properties of N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 538.74 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).