N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide

C30H30N4O2 — CID 127038979

IUPACN-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2ccc(N3CCc4cc(OCCCc5ccccc5)ccc4C3)nc2)n1
InChIInChI=1S/C30H30N4O2/c1-22-7-5-11-28(32-22)33-30(35)25-13-15-29(31-20-25)34-17-16-24-19-27(14-12-26(24)21-34)36-18-6-10-23-8-3-2-4-9-23/h2-5,7-9,11-15,19-20H,6,10,16-18,21H2,1H3,(H,32,33,35)
InChIKeyPFSRKYZESOOSAP-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.61
Rot. Bonds8

About N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide

N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide (PubChem CID 127038979) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
PubChem CID127038979
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC NameN-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2ccc(N3CCc4cc(OCCCc5ccccc5)ccc4C3)nc2)n1
InChIInChI=1S/C30H30N4O2/c1-22-7-5-11-28(32-22)33-30(35)25-13-15-29(31-20-25)34-17-16-24-19-27(14-12-26(24)21-34)36-18-6-10-23-8-3-2-4-9-23/h2-5,7-9,11-15,19-20H,6,10,16-18,21H2,1H3,(H,32,33,35)
InChIKeyPFSRKYZESOOSAP-UHFFFAOYSA-N
XLogP5.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide (CID 127038979) is N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide is Cc1cccc(NC(=O)c2ccc(N3CCc4cc(OCCCc5ccccc5)ccc4C3)nc2)n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?
The InChIKey is PFSRKYZESOOSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-22-7-5-11-28(32-22)33-30(35)25-13-15-29(31-20-25)34-17-16-24-19-27(14-12-26(24)21-34)36-18-6-10-23-8-3-2-4-9-23/h2-5,7-9,11-15,19-20H,6,10,16-18,21H2,1H3,(H,32,33,35).
What are the key properties of N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?
N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 127038979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).