N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide

C21H21ClN2O — CID 13272374

IUPACN-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide
SMILESCC[C@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m0/s1/i3-1
InChIKeyRAVIZVQZGXBOQO-MGICXFKJSA-N
MW351.87 g/mol
LogP5.43
Rot. Bonds4

About N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide

N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide (PubChem CID 13272374) has the molecular formula C21H21ClN2O and a molecular weight of 351.87 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide
PubChem CID13272374
Molecular FormulaC21H21ClN2O
Molecular Weight351.87 g/mol
Exact Mass351.15
IUPAC NameN-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide
SMILESCC[C@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m0/s1/i3-1
InChIKeyRAVIZVQZGXBOQO-MGICXFKJSA-N
XLogP5.43
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.87
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide (CID 13272374) is N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide is CC[C@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide?
The InChIKey is RAVIZVQZGXBOQO-MGICXFKJSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m0/s1/i3-1.
What are the key properties of N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide?
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide has a molecular weight of 351.87 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide is sourced from PubChem (CID 13272374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).