(3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide

C37H50N6O4 — CID 171594325

IUPAC(3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN(C(=O)[C@@H]2CN(C(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)C1)C1CCCCC1
InChIInChI=1S/C37H50N6O4/c1-36(2)17-30(36)34(46)42-24-37(25-42)23-41(33(45)28-18-38-43(21-28)19-26-11-6-4-7-12-26)22-31(37)35(47)40-16-10-13-27(20-40)32(44)39(3)29-14-8-5-9-15-29/h4,6-7,11-12,18,21,27,29-31H,5,8-10,13-17,19-20,22-25H2,1-3H3/t27-,30-,31+/m1/s1
InChIKeyRWRTZAWHGOZJGT-UPHHSBJESA-N
MW642.85 g/mol
LogP3.91
Rot. Bonds7

About (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide

(3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide (PubChem CID 171594325) has the molecular formula C37H50N6O4 and a molecular weight of 642.85 g/mol. Its IUPAC name is (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide
PubChem CID171594325
Molecular FormulaC37H50N6O4
Molecular Weight642.85 g/mol
Exact Mass642.39
IUPAC Name(3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN(C(=O)[C@@H]2CN(C(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)C1)C1CCCCC1
InChIInChI=1S/C37H50N6O4/c1-36(2)17-30(36)34(46)42-24-37(25-42)23-41(33(45)28-18-38-43(21-28)19-26-11-6-4-7-12-26)22-31(37)35(47)40-16-10-13-27(20-40)32(44)39(3)29-14-8-5-9-15-29/h4,6-7,11-12,18,21,27,29-31H,5,8-10,13-17,19-20,22-25H2,1-3H3/t27-,30-,31+/m1/s1
InChIKeyRWRTZAWHGOZJGT-UPHHSBJESA-N
XLogP3.91
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.85
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide with MolForge

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Related Compounds

(5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604898
[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170757873
(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171593925
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-benzylpyrazol-4-yl)methanone
CID 45220798
(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594227
1-[(2S,3R)-2-[[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-(cyclohexylmethoxy)butanoyl]piperidine-2-carboxylic acid
CID 164604415
7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594173
(5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604102
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164603989
(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594068
[1-(1-benzylpyrazole-4-carbonyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 45211487

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide (CID 171594325) is (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide is CN(C(=O)[C@@H]1CCCN(C(=O)[C@@H]2CN(C(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)C1)C1CCCCC1.
What is the InChIKey of (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide?
The InChIKey is RWRTZAWHGOZJGT-UPHHSBJESA-N. The full InChI is InChI=1S/C37H50N6O4/c1-36(2)17-30(36)34(46)42-24-37(25-42)23-41(33(45)28-18-38-43(21-28)19-26-11-6-4-7-12-26)22-31(37)35(47)40-16-10-13-27(20-40)32(44)39(3)29-14-8-5-9-15-29/h4,6-7,11-12,18,21,27,29-31H,5,8-10,13-17,19-20,22-25H2,1-3H3/t27-,30-,31+/m1/s1.
What are the key properties of (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide?
(3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide has a molecular weight of 642.85 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 171594325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).