(3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H24N4O — CID 97187456

IUPAC(3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc2c(c1)c(CNC(=O)[C@@H]1Cc3ccccc3CN1C)nn2C
InChIInChI=1S/C21H24N4O/c1-14-8-9-19-17(10-14)18(23-25(19)3)12-22-21(26)20-11-15-6-4-5-7-16(15)13-24(20)2/h4-10,20H,11-13H2,1-3H3,(H,22,26)/t20-/m0/s1
InChIKeyRXJOAQURVARFFA-FQEVSTJZSA-N
MW348.45 g/mol
LogP2.55
Rot. Bonds3

About (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 97187456) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID97187456
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc2c(c1)c(CNC(=O)[C@@H]1Cc3ccccc3CN1C)nn2C
InChIInChI=1S/C21H24N4O/c1-14-8-9-19-17(10-14)18(23-25(19)3)12-22-21(26)20-11-15-6-4-5-7-16(15)13-24(20)2/h4-10,20H,11-13H2,1-3H3,(H,22,26)/t20-/m0/s1
InChIKeyRXJOAQURVARFFA-FQEVSTJZSA-N
XLogP2.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 97187456) is (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc2c(c1)c(CNC(=O)[C@@H]1Cc3ccccc3CN1C)nn2C.
What is the InChIKey of (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RXJOAQURVARFFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N4O/c1-14-8-9-19-17(10-14)18(23-25(19)3)12-22-21(26)20-11-15-6-4-5-7-16(15)13-24(20)2/h4-10,20H,11-13H2,1-3H3,(H,22,26)/t20-/m0/s1.
What are the key properties of (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 97187456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).