4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

C33H41N5O4S — CID 68567094

IUPAC4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C)N1[C@@H]2CC[C@H]1CC(Oc1ccc3c(c1)cc(C(=O)N1CCN(S(=O)(=O)c4ccc(C#N)cc4)CC1)n3C(C)C)C2
InChIInChI=1S/C33H41N5O4S/c1-22(2)37-26-7-8-27(37)20-29(19-26)42-28-9-12-31-25(17-28)18-32(38(31)23(3)4)33(39)35-13-15-36(16-14-35)43(40,41)30-10-5-24(21-34)6-11-30/h5-6,9-12,17-18,22-23,26-27,29H,7-8,13-16,19-20H2,1-4H3/t26-,27+,29?
InChIKeyVJNOQBXSJSZCPW-JSFNERCOSA-N
MW603.79 g/mol
LogP5.02
Rot. Bonds7

About 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 68567094) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID68567094
Molecular FormulaC33H41N5O4S
Molecular Weight603.79 g/mol
Exact Mass603.29
IUPAC Name4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C)N1[C@@H]2CC[C@H]1CC(Oc1ccc3c(c1)cc(C(=O)N1CCN(S(=O)(=O)c4ccc(C#N)cc4)CC1)n3C(C)C)C2
InChIInChI=1S/C33H41N5O4S/c1-22(2)37-26-7-8-27(37)20-29(19-26)42-28-9-12-31-25(17-28)18-32(38(31)23(3)4)33(39)35-13-15-36(16-14-35)43(40,41)30-10-5-24(21-34)6-11-30/h5-6,9-12,17-18,22-23,26-27,29H,7-8,13-16,19-20H2,1-4H3/t26-,27+,29?
InChIKeyVJNOQBXSJSZCPW-JSFNERCOSA-N
XLogP5.02
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[1-propan-2-yl-5-[(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 68571853
methyl 4-[1-propan-2-yl-5-(1-propan-2-ylpiperidin-4-yl)oxyindole-2-carbonyl]piperazine-1-carboxylate
CID 24959291
(2R)-2-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-1-yl]propanenitrile
CID 67073488
4-[4-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 55759845
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924756
4-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924760
4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 40974137
1-[4-(4-cyclopentyloxyphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 110796362
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 68567094) is 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is CC(C)N1[C@@H]2CC[C@H]1CC(Oc1ccc3c(c1)cc(C(=O)N1CCN(S(=O)(=O)c4ccc(C#N)cc4)CC1)n3C(C)C)C2.
What is the InChIKey of 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is VJNOQBXSJSZCPW-JSFNERCOSA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-22(2)37-26-7-8-27(37)20-29(19-26)42-28-9-12-31-25(17-28)18-32(38(31)23(3)4)33(39)35-13-15-36(16-14-35)43(40,41)30-10-5-24(21-34)6-11-30/h5-6,9-12,17-18,22-23,26-27,29H,7-8,13-16,19-20H2,1-4H3/t26-,27+,29?.
What are the key properties of 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 603.79 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-propan-2-yl-5-[[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl]oxy]indole-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 68567094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).