[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C36H45N5O4 — CID 54341706

IUPAC[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(NC4N5CCN4c4ccccc45)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C36H45N5O4/c1-43-31-23-26(24-32(44-2)33(31)45-3)34(42)39-20-16-36(25-39,27-9-5-4-6-10-27)15-19-38-17-13-28(14-18-38)37-35-40-21-22-41(35)30-12-8-7-11-29(30)40/h4-12,23-24,28,35,37H,13-22,25H2,1-3H3
InChIKeyTZKNCCPXXSXOMW-UHFFFAOYSA-N
MW611.79 g/mol
LogP4.56
Rot. Bonds10

About [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54341706) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID54341706
Molecular FormulaC36H45N5O4
Molecular Weight611.79 g/mol
Exact Mass611.35
IUPAC Name[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(NC4N5CCN4c4ccccc45)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C36H45N5O4/c1-43-31-23-26(24-32(44-2)33(31)45-3)34(42)39-20-16-36(25-39,27-9-5-4-6-10-27)15-19-38-17-13-28(14-18-38)37-35-40-21-22-41(35)30-12-8-7-11-29(30)40/h4-12,23-24,28,35,37H,13-22,25H2,1-3H3
InChIKeyTZKNCCPXXSXOMW-UHFFFAOYSA-N
XLogP4.56
TPSA69.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.79
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 18333355
1-[2-[3-(2,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945097
[3-[2-[4-[[1-(3-methylbut-2-enyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-pyridin-3-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54191815
1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 15435654
[3-(4-methoxyphenyl)-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54015309
4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
CID 67560385
[3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54450518
[3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54233020
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
CID 18464771
[1-[2-[3-(4-methoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
CID 10190413
1H-benzimidazol-2-yl-[1-[2-[3-(3-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 18333467

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54341706) is [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCC(NC4N5CCN4c4ccccc45)CC3)(c3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is TZKNCCPXXSXOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O4/c1-43-31-23-26(24-32(44-2)33(31)45-3)34(42)39-20-16-36(25-39,27-9-5-4-6-10-27)15-19-38-17-13-28(14-18-38)37-35-40-21-22-41(35)30-12-8-7-11-29(30)40/h4-12,23-24,28,35,37H,13-22,25H2,1-3H3.
What are the key properties of [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 611.79 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54341706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).