N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

C34H30N4O2 — CID 15950351

IUPACN-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESO=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIInChI=1S/C34H30N4O2/c39-33(28-21-26-8-3-5-11-31(26)35-22-28)37-32-12-6-4-10-30(32)34(40)36-29-15-13-24(14-16-29)17-19-38-20-18-25-7-1-2-9-27(25)23-38/h1-16,21-22H,17-20,23H2,(H,36,40)(H,37,39)
InChIKeyJCKRZMGEVAGHHV-UHFFFAOYSA-N
MW526.64 g/mol
LogP6.34
Rot. Bonds7

About N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (PubChem CID 15950351) has the molecular formula C34H30N4O2 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
PubChem CID15950351
Molecular FormulaC34H30N4O2
Molecular Weight526.64 g/mol
Exact Mass526.24
IUPAC NameN-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESO=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIInChI=1S/C34H30N4O2/c39-33(28-21-26-8-3-5-11-31(26)35-22-28)37-32-12-6-4-10-30(32)34(40)36-29-15-13-24(14-16-29)17-19-38-20-18-25-7-1-2-9-27(25)23-38/h1-16,21-22H,17-20,23H2,(H,36,40)(H,37,39)
InChIKeyJCKRZMGEVAGHHV-UHFFFAOYSA-N
XLogP6.34
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (CID 15950351) is N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1.
What is the InChIKey of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The InChIKey is JCKRZMGEVAGHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2/c39-33(28-21-26-8-3-5-11-31(26)35-22-28)37-32-12-6-4-10-30(32)34(40)36-29-15-13-24(14-16-29)17-19-38-20-18-25-7-1-2-9-27(25)23-38/h1-16,21-22H,17-20,23H2,(H,36,40)(H,37,39).
What are the key properties of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 15950351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).