cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride

C36H59ClN6O2 — CID 143279188

IUPACcyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride
SMILESC1CC1.CC.CC.CC[C@H]1CN(C2=NC=C(c3ncc[nH]3)C3CC23C)CCN1C1CCN(C(=O)c2ccc(C)cc2)CC1.Cl.O
InChIInChI=1S/C29H38N6O.C3H6.2C2H6.ClH.H2O/c1-4-22-19-34(28-29(3)17-25(29)24(18-32-28)26-30-11-12-31-26)15-16-35(22)23-9-13-33(14-10-23)27(36)21-7-5-20(2)6-8-21;1-2-3-1;2*1-2;;/h5-8,11-12,18,22-23,25H,4,9-10,13-17,19H2,1-3H3,(H,30,31);1-3H2;2*1-2H3;1H;1H2/t22-,25?,29?;;;;;/m0...../s1
InChIKeyBOCOKYQDNIJEQT-ZBYYNGOGSA-N
MW643.36 g/mol
LogP7.02
Rot. Bonds4

About cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride

cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride (PubChem CID 143279188) has the molecular formula C36H59ClN6O2 and a molecular weight of 643.36 g/mol. Its IUPAC name is cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride.

Molecular Properties

Compound Namecyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride
PubChem CID143279188
Molecular FormulaC36H59ClN6O2
Molecular Weight643.36 g/mol
Exact Mass642.44
IUPAC Namecyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride
SMILESC1CC1.CC.CC.CC[C@H]1CN(C2=NC=C(c3ncc[nH]3)C3CC23C)CCN1C1CCN(C(=O)c2ccc(C)cc2)CC1.Cl.O
InChIInChI=1S/C29H38N6O.C3H6.2C2H6.ClH.H2O/c1-4-22-19-34(28-29(3)17-25(29)24(18-32-28)26-30-11-12-31-26)15-16-35(22)23-9-13-33(14-10-23)27(36)21-7-5-20(2)6-8-21;1-2-3-1;2*1-2;;/h5-8,11-12,18,22-23,25H,4,9-10,13-17,19H2,1-3H3,(H,30,31);1-3H2;2*1-2H3;1H;1H2/t22-,25?,29?;;;;;/m0...../s1
InChIKeyBOCOKYQDNIJEQT-ZBYYNGOGSA-N
XLogP7.02
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.36
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride with MolForge

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Related Compounds

[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 59772552
[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 11854448
(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine
CID 59772545
4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide
CID 59772627
[4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
CID 58768028
(4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 73173216
methyl (2S)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate
CID 59772583
(4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
CID 59427695
4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 143279144
(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 58768037
1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone
CID 46295023
N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide
CID 143278824

Frequently Asked Questions

What is the IUPAC name of cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride?
The IUPAC name of cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride (CID 143279188) is cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride.
What is the SMILES notation for cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride?
The canonical SMILES for cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride is C1CC1.CC.CC.CC[C@H]1CN(C2=NC=C(c3ncc[nH]3)C3CC23C)CCN1C1CCN(C(=O)c2ccc(C)cc2)CC1.Cl.O.
What is the InChIKey of cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride?
The InChIKey is BOCOKYQDNIJEQT-ZBYYNGOGSA-N. The full InChI is InChI=1S/C29H38N6O.C3H6.2C2H6.ClH.H2O/c1-4-22-19-34(28-29(3)17-25(29)24(18-32-28)26-30-11-12-31-26)15-16-35(22)23-9-13-33(14-10-23)27(36)21-7-5-20(2)6-8-21;1-2-3-1;2*1-2;;/h5-8,11-12,18,22-23,25H,4,9-10,13-17,19H2,1-3H3,(H,30,31);1-3H2;2*1-2H3;1H;1H2/t22-,25?,29?;;;;;/m0...../s1.
What are the key properties of cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride?
cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride has a molecular weight of 643.36 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;ethane;[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-1-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl]piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone;hydrate;hydrochloride is sourced from PubChem (CID 143279188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).