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

C27H29ClN4O2 — CID 77219871

IUPAC[1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
SMILESCC(C)(C)C(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)
InChIKeyAAKQXROIBUGFQO-UHFFFAOYSA-N
MW477.01 g/mol
LogP6.61
Rot. Bonds7

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

[1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid (PubChem CID 77219871) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
PubChem CID77219871
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name[1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
SMILESCC(C)(C)C(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)
InChIKeyAAKQXROIBUGFQO-UHFFFAOYSA-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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Related Compounds

[(4S)-1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid
CID 67062614
[(4S)-1-(4-chlorophenyl)-5,5-dimethyl-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]hexan-2-yl]carbamic acid
CID 67062655
[(4R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-5,5-dimethyl-1-phenylhexan-2-yl]carbamic acid
CID 67062674
[(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate;6-(2H-pyrrol-4-yl)isoquinoline
CID 123682291
6-(1-propan-2-ylpyrazol-4-yl)naphthalene-2-carboxylic acid
CID 172868751
tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate
CID 68867840
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218
[1-[(5-isoquinolin-6-yl-1,2-oxazol-3-yl)amino]-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamic acid
CID 77219865
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
CID 90386915
1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
CID 87744914
5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline
CID 107037411

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid?
The IUPAC name of [1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid (CID 77219871) is [1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid is CC(C)(C)C(CC(Cc1ccc(Cl)cc1)NC(=O)O)n1cc(-c2ccc3cnccc3c2)cn1.
What is the InChIKey of [1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid?
The InChIKey is AAKQXROIBUGFQO-UHFFFAOYSA-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).
What are the key properties of [1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid?
[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 [1-(4-chlorophenyl)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-5,5-dimethylhexan-2-yl]carbamic acid is sourced from PubChem (CID 77219871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).