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

C29H34ClN5O — CID 162676785

IUPACN-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3ccc(Cl)cc3C)cn1)C2
InChIInChI=1S/C29H34ClN5O/c1-4-21-5-9-27(34-15-13-33(3)14-16-34)26-19-35(12-11-25(21)26)29(36)32-28-10-6-22(18-31-28)24-8-7-23(30)17-20(24)2/h5-10,17-18H,4,11-16,19H2,1-3H3,(H,31,32,36)
InChIKeyQMAOAGXIXJODNL-UHFFFAOYSA-N
MW504.08 g/mol
LogP5.61
Rot. Bonds4

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

N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162676785) has the molecular formula C29H34ClN5O and a molecular weight of 504.08 g/mol. Its IUPAC name is N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162676785
Molecular FormulaC29H34ClN5O
Molecular Weight504.08 g/mol
Exact Mass503.25
IUPAC NameN-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3ccc(Cl)cc3C)cn1)C2
InChIInChI=1S/C29H34ClN5O/c1-4-21-5-9-27(34-15-13-33(3)14-16-34)26-19-35(12-11-25(21)26)29(36)32-28-10-6-22(18-31-28)24-8-7-23(30)17-20(24)2/h5-10,17-18H,4,11-16,19H2,1-3H3,(H,31,32,36)
InChIKeyQMAOAGXIXJODNL-UHFFFAOYSA-N
XLogP5.61
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.08
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162676785) is N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3ccc(Cl)cc3C)cn1)C2.
What is the InChIKey of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QMAOAGXIXJODNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O/c1-4-21-5-9-27(34-15-13-33(3)14-16-34)26-19-35(12-11-25(21)26)29(36)32-28-10-6-22(18-31-28)24-8-7-23(30)17-20(24)2/h5-10,17-18H,4,11-16,19H2,1-3H3,(H,31,32,36).
What are the key properties of N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 504.08 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162676785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).