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

C29H36N6O — CID 130364471

IUPACN-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIInChI=1S/C29H36N6O/c1-4-22-11-23(18-34-9-7-33(3)8-10-34)13-26(12-22)32-29(36)24-5-6-28-21(2)17-35(19-25(28)14-24)27-15-30-20-31-16-27/h5-6,11-16,20-21H,4,7-10,17-19H2,1-3H3,(H,32,36)
InChIKeyADPNSUYZISECKN-UHFFFAOYSA-N
MW484.65 g/mol
LogP4.16
Rot. Bonds6

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

N-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364471) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is N-[3-ethyl-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-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364471
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC NameN-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIInChI=1S/C29H36N6O/c1-4-22-11-23(18-34-9-7-33(3)8-10-34)13-26(12-22)32-29(36)24-5-6-28-21(2)17-35(19-25(28)14-24)27-15-30-20-31-16-27/h5-6,11-16,20-21H,4,7-10,17-19H2,1-3H3,(H,32,36)
InChIKeyADPNSUYZISECKN-UHFFFAOYSA-N
XLogP4.16
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-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-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364471) is N-[3-ethyl-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-ethyl-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-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1.
What is the InChIKey of N-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is ADPNSUYZISECKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c1-4-22-11-23(18-34-9-7-33(3)8-10-34)13-26(12-22)32-29(36)24-5-6-28-21(2)17-35(19-25(28)14-24)27-15-30-20-31-16-27/h5-6,11-16,20-21H,4,7-10,17-19H2,1-3H3,(H,32,36).
What are the key properties of N-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[3-ethyl-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 484.65 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-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 130364471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).