[4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C31H46N4O3 — CID 146244622

IUPAC[4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2CCC3(C4CCCCCCCC4)NCNC3C2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C31H46N4O3/c36-28(34-17-19-35(20-18-34)29(37)30(38)15-16-30)24-11-9-23(10-12-24)25-13-14-31(27(21-25)32-22-33-31)26-7-5-3-1-2-4-6-8-26/h9-12,25-27,32-33,38H,1-8,13-22H2
InChIKeyFQICCAPWDGEZEW-UHFFFAOYSA-N
MW522.73 g/mol
LogP3.77
Rot. Bonds4

About [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 146244622) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID146244622
Molecular FormulaC31H46N4O3
Molecular Weight522.73 g/mol
Exact Mass522.36
IUPAC Name[4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2CCC3(C4CCCCCCCC4)NCNC3C2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C31H46N4O3/c36-28(34-17-19-35(20-18-34)29(37)30(38)15-16-30)24-11-9-23(10-12-24)25-13-14-31(27(21-25)32-22-33-31)26-7-5-3-1-2-4-6-8-26/h9-12,25-27,32-33,38H,1-8,13-22H2
InChIKeyFQICCAPWDGEZEW-UHFFFAOYSA-N
XLogP3.77
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone
CID 146199079
[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 155197000
[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146199134
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
CID 110761379
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-spiro[2,3-dihydro-1H-quinoline-4,1'-cyclodecane]-3-ylphenyl)methanone
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[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146244640
(4-aminopiperidin-1-yl)-(4-cyclohexylphenyl)methanone;hydrochloride
CID 119372876
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
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N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclohexanecarboxamide
CID 118633902
[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 146244622) is [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is O=C(c1ccc(C2CCC3(C4CCCCCCCC4)NCNC3C2)cc1)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is FQICCAPWDGEZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O3/c36-28(34-17-19-35(20-18-34)29(37)30(38)15-16-30)24-11-9-23(10-12-24)25-13-14-31(27(21-25)32-22-33-31)26-7-5-3-1-2-4-6-8-26/h9-12,25-27,32-33,38H,1-8,13-22H2.
What are the key properties of [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 522.73 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 146244622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).