1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride

C33H41ClN4O5 — CID 67648131

IUPAC1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride
SMILESCCN1CCC(C(N)=O)(c2ccccc2)CC1C1(c2cccnc2)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1.Cl
InChIInChI=1S/C33H40N4O5.ClH/c1-5-36-16-13-32(31(34)39,24-10-7-6-8-11-24)20-28(36)33(25-12-9-15-35-21-25)14-17-37(22-33)30(38)23-18-26(40-2)29(42-4)27(19-23)41-3;/h6-12,15,18-19,21,28H,5,13-14,16-17,20,22H2,1-4H3,(H2,34,39);1H
InChIKeyHMTGPHJMCJJMRO-UHFFFAOYSA-N
MW609.17 g/mol
LogP4.22
Rot. Bonds9

About 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride

1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride (PubChem CID 67648131) has the molecular formula C33H41ClN4O5 and a molecular weight of 609.17 g/mol. Its IUPAC name is 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride
PubChem CID67648131
Molecular FormulaC33H41ClN4O5
Molecular Weight609.17 g/mol
Exact Mass608.28
IUPAC Name1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride
SMILESCCN1CCC(C(N)=O)(c2ccccc2)CC1C1(c2cccnc2)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1.Cl
InChIInChI=1S/C33H40N4O5.ClH/c1-5-36-16-13-32(31(34)39,24-10-7-6-8-11-24)20-28(36)33(25-12-9-15-35-21-25)14-17-37(22-33)30(38)23-18-26(40-2)29(42-4)27(19-23)41-3;/h6-12,15,18-19,21,28H,5,13-14,16-17,20,22H2,1-4H3,(H2,34,39);1H
InChIKeyHMTGPHJMCJJMRO-UHFFFAOYSA-N
XLogP4.22
TPSA107.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.17
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride (CID 67648131) is 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride is CCN1CCC(C(N)=O)(c2ccccc2)CC1C1(c2cccnc2)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1.Cl.
What is the InChIKey of 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is HMTGPHJMCJJMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5.ClH/c1-5-36-16-13-32(31(34)39,24-10-7-6-8-11-24)20-28(36)33(25-12-9-15-35-21-25)14-17-37(22-33)30(38)23-18-26(40-2)29(42-4)27(19-23)41-3;/h6-12,15,18-19,21,28H,5,13-14,16-17,20,22H2,1-4H3,(H2,34,39);1H.
What are the key properties of 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride?
1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 609.17 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-phenyl-2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 67648131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).