N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide

C22H29N5O3 — CID 53170426

IUPACN-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(c3cc(N4CCCC4)ncn3)CC2)cc1OC
InChIInChI=1S/C22H29N5O3/c1-29-18-6-5-17(13-19(18)30-2)25-22(28)16-7-11-27(12-8-16)21-14-20(23-15-24-21)26-9-3-4-10-26/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,25,28)
InChIKeyAVZWWOGKZKANAT-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.95
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide

N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 53170426) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID53170426
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(c3cc(N4CCCC4)ncn3)CC2)cc1OC
InChIInChI=1S/C22H29N5O3/c1-29-18-6-5-17(13-19(18)30-2)25-22(28)16-7-11-27(12-8-16)21-14-20(23-15-24-21)26-9-3-4-10-26/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,25,28)
InChIKeyAVZWWOGKZKANAT-UHFFFAOYSA-N
XLogP2.95
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide (CID 53170426) is N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(c3cc(N4CCCC4)ncn3)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is AVZWWOGKZKANAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-29-18-6-5-17(13-19(18)30-2)25-22(28)16-7-11-27(12-8-16)21-14-20(23-15-24-21)26-9-3-4-10-26/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,25,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53170426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).