[(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid

C27H29ClN4O2 — CID 67062614

IUPAC[(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3cnccc3c2)cn1
InChIInChI=1S/C27H29ClN4O2/c1-27(2,3)25(14-24(31-26(33)34)12-18-4-8-23(28)9-5-18)32-17-22(16-30-32)19-6-7-21-15-29-11-10-20(21)13-19/h4-11,13,15-17,24-25,31H,12,14H2,1-3H3,(H,33,34)/t24?,25-/m0/s1
InChIKeyAAKQXROIBUGFQO-BBMPLOMVSA-N
MW477.01 g/mol
LogP6.61
Rot. Bonds7

About [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid

[(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid (PubChem CID 67062614) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
PubChem CID67062614
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name[(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3cnccc3c2)cn1
InChIInChI=1S/C27H29ClN4O2/c1-27(2,3)25(14-24(31-26(33)34)12-18-4-8-23(28)9-5-18)32-17-22(16-30-32)19-6-7-21-15-29-11-10-20(21)13-19/h4-11,13,15-17,24-25,31H,12,14H2,1-3H3,(H,33,34)/t24?,25-/m0/s1
InChIKeyAAKQXROIBUGFQO-BBMPLOMVSA-N
XLogP6.61
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid?
The IUPAC name of [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid (CID 67062614) is [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid?
The canonical SMILES for [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid is CC(C)(C)[C@H](CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3cnccc3c2)cn1.
What is the InChIKey of [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid?
The InChIKey is AAKQXROIBUGFQO-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-27(2,3)25(14-24(31-26(33)34)12-18-4-8-23(28)9-5-18)32-17-22(16-30-32)19-6-7-21-15-29-11-10-20(21)13-19/h4-11,13,15-17,24-25,31H,12,14H2,1-3H3,(H,33,34)/t24?,25-/m0/s1.
What are the key properties of [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid?
[(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid has a molecular weight of 477.01 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid is sourced from PubChem (CID 67062614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).