N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H29Cl2N5O — CID 162675242

IUPACN-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3ccc(Cl)cc3Cl)cn1)C2
InChIInChI=1S/C27H29Cl2N5O/c1-18-3-7-25(33-13-11-32(2)12-14-33)23-17-34(10-9-21(18)23)27(35)31-26-8-4-19(16-30-26)22-6-5-20(28)15-24(22)29/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31,35)
InChIKeyYMROOBFJBRILRA-UHFFFAOYSA-N
MW510.47 g/mol
LogP5.71
Rot. Bonds3

About N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162675242) has the molecular formula C27H29Cl2N5O and a molecular weight of 510.47 g/mol. Its IUPAC name is N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162675242
Molecular FormulaC27H29Cl2N5O
Molecular Weight510.47 g/mol
Exact Mass509.17
IUPAC NameN-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3ccc(Cl)cc3Cl)cn1)C2
InChIInChI=1S/C27H29Cl2N5O/c1-18-3-7-25(33-13-11-32(2)12-14-33)23-17-34(10-9-21(18)23)27(35)31-26-8-4-19(16-30-26)22-6-5-20(28)15-24(22)29/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31,35)
InChIKeyYMROOBFJBRILRA-UHFFFAOYSA-N
XLogP5.71
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162675242) is N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3ccc(Cl)cc3Cl)cn1)C2.
What is the InChIKey of N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YMROOBFJBRILRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O/c1-18-3-7-25(33-13-11-32(2)12-14-33)23-17-34(10-9-21(18)23)27(35)31-26-8-4-19(16-30-26)22-6-5-20(28)15-24(22)29/h3-8,15-16H,9-14,17H2,1-2H3,(H,30,31,35).
What are the key properties of N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 510.47 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dichlorophenyl)-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162675242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).