N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide

C31H38N6O2 — CID 77465726

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2cccc(CN3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIInChI=1S/C31H38N6O2/c1-20(2)37-29-16-25(24-8-6-7-23(14-24)19-36-11-9-35(5)10-12-36)15-26(28(29)18-33-37)30(38)32-17-27-21(3)13-22(4)34-31(27)39/h6-8,13-16,18,20,27H,9-12,17,19H2,1-5H3,(H,32,38)
InChIKeyMFKAJQUVIJKIGP-UHFFFAOYSA-N
MW526.69 g/mol
LogP4.32
Rot. Bonds7

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide (PubChem CID 77465726) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide
PubChem CID77465726
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2cccc(CN3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIInChI=1S/C31H38N6O2/c1-20(2)37-29-16-25(24-8-6-7-23(14-24)19-36-11-9-35(5)10-12-36)15-26(28(29)18-33-37)30(38)32-17-27-21(3)13-22(4)34-31(27)39/h6-8,13-16,18,20,27H,9-12,17,19H2,1-5H3,(H,32,38)
InChIKeyMFKAJQUVIJKIGP-UHFFFAOYSA-N
XLogP4.32
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide (CID 77465726) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2cccc(CN3CCN(C)CC3)c2)cc2c1cnn2C(C)C.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide?
The InChIKey is MFKAJQUVIJKIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-20(2)37-29-16-25(24-8-6-7-23(14-24)19-36-11-9-35(5)10-12-36)15-26(28(29)18-33-37)30(38)32-17-27-21(3)13-22(4)34-31(27)39/h6-8,13-16,18,20,27H,9-12,17,19H2,1-5H3,(H,32,38).
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide is sourced from PubChem (CID 77465726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).