1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide

C34H42N6O3 — CID 138404062

IUPAC1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide
SMILESCC1=NC(=O)C(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)C(CN(C)C)=C1
InChIInChI=1S/C34H42N6O3/c1-23-16-27(22-38(2)3)30(34(42)37-23)19-35-33(41)29-17-26(18-32-31(29)20-36-40(32)28-6-4-5-7-28)25-10-8-24(9-11-25)21-39-12-14-43-15-13-39/h8-11,16-18,20,28,30H,4-7,12-15,19,21-22H2,1-3H3,(H,35,41)
InChIKeyWJYVGNWMWLFLMS-UHFFFAOYSA-N
MW582.75 g/mol
LogP4.49
Rot. Bonds9

About 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide

1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide (PubChem CID 138404062) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide
PubChem CID138404062
Molecular FormulaC34H42N6O3
Molecular Weight582.75 g/mol
Exact Mass582.33
IUPAC Name1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide
SMILESCC1=NC(=O)C(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)C(CN(C)C)=C1
InChIInChI=1S/C34H42N6O3/c1-23-16-27(22-38(2)3)30(34(42)37-23)19-35-33(41)29-17-26(18-32-31(29)20-36-40(32)28-6-4-5-7-28)25-10-8-24(9-11-25)21-39-12-14-43-15-13-39/h8-11,16-18,20,28,30H,4-7,12-15,19,21-22H2,1-3H3,(H,35,41)
InChIKeyWJYVGNWMWLFLMS-UHFFFAOYSA-N
XLogP4.49
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide (CID 138404062) is 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide is CC1=NC(=O)C(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)C(CN(C)C)=C1.
What is the InChIKey of 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide?
The InChIKey is WJYVGNWMWLFLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-23-16-27(22-38(2)3)30(34(42)37-23)19-35-33(41)29-17-26(18-32-31(29)20-36-40(32)28-6-4-5-7-28)25-10-8-24(9-11-25)21-39-12-14-43-15-13-39/h8-11,16-18,20,28,30H,4-7,12-15,19,21-22H2,1-3H3,(H,35,41).
What are the key properties of 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide?
1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[[4-[(dimethylamino)methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide is sourced from PubChem (CID 138404062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).