2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide

C31H34N4O+2 — CID 3905231

IUPAC2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide
SMILESO=C(C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C31H32N4O/c36-29(33-30-25-14-7-8-16-27(25)32-28-17-9-15-26(28)30)22-34-18-20-35(21-19-34)31(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-14,16,31H,9,15,17-22H2,(H,32,33,36)/p+2
InChIKeyUFBXLLJXIXDCBP-UHFFFAOYSA-P
MW478.64 g/mol
LogP2.23
Rot. Bonds6

About 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide

2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide (PubChem CID 3905231) has the molecular formula C31H34N4O+2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide
PubChem CID3905231
Molecular FormulaC31H34N4O+2
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC Name2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide
SMILESO=C(C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C31H32N4O/c36-29(33-30-25-14-7-8-16-27(25)32-28-17-9-15-26(28)30)22-34-18-20-35(21-19-34)31(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-14,16,31H,9,15,17-22H2,(H,32,33,36)/p+2
InChIKeyUFBXLLJXIXDCBP-UHFFFAOYSA-P
XLogP2.23
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)
CID 44658222
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-diethylazanium
CID 7046168
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(dimethylamino)acetamide;oxalic acid
CID 44784201
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-pyrrolidin-1-ylacetamide;oxalic acid
CID 6456059
N-(1,2,3,4-tetrahydroacridin-9-yl)pentanamide
CID 14880986
2-(2-oxopyrrolidin-1-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)acetamide
CID 3078989
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate
CID 44657081
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide
CID 3955935
4-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-3-phenylbutanamide
CID 3569162
N-propyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 62202711
4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylcarbamic acid
CID 118035689
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate
CID 44659981

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide?
The IUPAC name of 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide (CID 3905231) is 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide is O=C(C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1c2c(nc3ccccc13)CCC2.
What is the InChIKey of 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide?
The InChIKey is UFBXLLJXIXDCBP-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H32N4O/c36-29(33-30-25-14-7-8-16-27(25)32-28-17-9-15-26(28)30)22-34-18-20-35(21-19-34)31(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-14,16,31H,9,15,17-22H2,(H,32,33,36)/p+2.
What are the key properties of 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide?
2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide has a molecular weight of 478.64 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide is sourced from PubChem (CID 3905231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).