(4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide

C25H24ClN5O2 — CID 169408278

IUPAC(4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide
SMILESCn1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1
InChIInChI=1S/C25H24ClN5O2/c1-31-10-8-19(30-31)14-28-16-25(9-11-33-23-7-6-18(26)12-21(23)25)24(32)29-22-15-27-13-17-4-2-3-5-20(17)22/h2-8,10,12-13,15,28H,9,11,14,16H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyZITSXTKDCXOESQ-VWLOTQADSA-N
MW461.95 g/mol
LogP4.07
Rot. Bonds6

About (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide

(4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide (PubChem CID 169408278) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide.

Molecular Properties

Compound Name(4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide
PubChem CID169408278
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name(4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide
SMILESCn1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1
InChIInChI=1S/C25H24ClN5O2/c1-31-10-8-19(30-31)14-28-16-25(9-11-33-23-7-6-18(26)12-21(23)25)24(32)29-22-15-27-13-17-4-2-3-5-20(17)22/h2-8,10,12-13,15,28H,9,11,14,16H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyZITSXTKDCXOESQ-VWLOTQADSA-N
XLogP4.07
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide?
The IUPAC name of (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide (CID 169408278) is (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide.
What is the SMILES notation for (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide?
The canonical SMILES for (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide is Cn1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1.
What is the InChIKey of (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide?
The InChIKey is ZITSXTKDCXOESQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-31-10-8-19(30-31)14-28-16-25(9-11-33-23-7-6-18(26)12-21(23)25)24(32)29-22-15-27-13-17-4-2-3-5-20(17)22/h2-8,10,12-13,15,28H,9,11,14,16H2,1H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide?
(4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-N-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide is sourced from PubChem (CID 169408278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).