[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

C23H29N5O2 — CID 170757873

IUPAC[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4)c3)CC2N)C1
InChIInChI=1S/C23H29N5O2/c1-22(2)8-18(22)21(30)27-14-23(15-27)13-26(12-19(23)24)20(29)17-9-25-28(11-17)10-16-6-4-3-5-7-16/h3-7,9,11,18-19H,8,10,12-15,24H2,1-2H3/t18-,19?/m1/s1
InChIKeyPAACUVNJCKIIRI-MRTLOADZSA-N
MW407.52 g/mol
LogP1.59
Rot. Bonds4

About [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (PubChem CID 170757873) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.

Molecular Properties

Compound Name[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
PubChem CID170757873
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4)c3)CC2N)C1
InChIInChI=1S/C23H29N5O2/c1-22(2)8-18(22)21(30)27-14-23(15-27)13-26(12-19(23)24)20(29)17-9-25-28(11-17)10-16-6-4-3-5-7-16/h3-7,9,11,18-19H,8,10,12-15,24H2,1-2H3/t18-,19?/m1/s1
InChIKeyPAACUVNJCKIIRI-MRTLOADZSA-N
XLogP1.59
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(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
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
[7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170756066
(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
(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604865
N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171593743
[7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170756383
(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594243
(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
tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate
CID 164604119

Frequently Asked Questions

What is the IUPAC name of [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The IUPAC name of [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (CID 170757873) is [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.
What is the SMILES notation for [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The canonical SMILES for [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4)c3)CC2N)C1.
What is the InChIKey of [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The InChIKey is PAACUVNJCKIIRI-MRTLOADZSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-22(2)8-18(22)21(30)27-14-23(15-27)13-26(12-19(23)24)20(29)17-9-25-28(11-17)10-16-6-4-3-5-7-16/h3-7,9,11,18-19H,8,10,12-15,24H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone has a molecular weight of 407.52 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is sourced from PubChem (CID 170757873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).