N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide

C22H29N5O3 — CID 58082318

IUPACN-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide
SMILESCCN1CC(CNC(=O)c2cccc3cnc(NC4CCC(O)CC4)nc23)CC1=O
InChIInChI=1S/C22H29N5O3/c1-2-27-13-14(10-19(27)29)11-23-21(30)18-5-3-4-15-12-24-22(26-20(15)18)25-16-6-8-17(28)9-7-16/h3-5,12,14,16-17,28H,2,6-11,13H2,1H3,(H,23,30)(H,24,25,26)
InChIKeyREUJTLZIDJPELF-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.94
Rot. Bonds6

About N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide

N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide (PubChem CID 58082318) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide
PubChem CID58082318
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide
SMILESCCN1CC(CNC(=O)c2cccc3cnc(NC4CCC(O)CC4)nc23)CC1=O
InChIInChI=1S/C22H29N5O3/c1-2-27-13-14(10-19(27)29)11-23-21(30)18-5-3-4-15-12-24-22(26-20(15)18)25-16-6-8-17(28)9-7-16/h3-5,12,14,16-17,28H,2,6-11,13H2,1H3,(H,23,30)(H,24,25,26)
InChIKeyREUJTLZIDJPELF-UHFFFAOYSA-N
XLogP1.94
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide?
The IUPAC name of N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide (CID 58082318) is N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide is CCN1CC(CNC(=O)c2cccc3cnc(NC4CCC(O)CC4)nc23)CC1=O.
What is the InChIKey of N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide?
The InChIKey is REUJTLZIDJPELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-2-27-13-14(10-19(27)29)11-23-21(30)18-5-3-4-15-12-24-22(26-20(15)18)25-16-6-8-17(28)9-7-16/h3-5,12,14,16-17,28H,2,6-11,13H2,1H3,(H,23,30)(H,24,25,26).
What are the key properties of N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide?
N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]quinazoline-8-carboxamide is sourced from PubChem (CID 58082318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).