4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one

C21H34N6O2 — CID 155491860

IUPAC4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one
SMILESCN(C)c1nc2c(c(N3CCCC(O)(CN4CCCNC(=O)C4)C3)n1)CCCC2
InChIInChI=1S/C21H34N6O2/c1-25(2)20-23-17-8-4-3-7-16(17)19(24-20)27-12-5-9-21(29,15-27)14-26-11-6-10-22-18(28)13-26/h29H,3-15H2,1-2H3,(H,22,28)
InChIKeyKYYCFVWEEMWLEY-UHFFFAOYSA-N
MW402.54 g/mol
LogP0.57
Rot. Bonds4

About 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one

4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one (PubChem CID 155491860) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one
PubChem CID155491860
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one
SMILESCN(C)c1nc2c(c(N3CCCC(O)(CN4CCCNC(=O)C4)C3)n1)CCCC2
InChIInChI=1S/C21H34N6O2/c1-25(2)20-23-17-8-4-3-7-16(17)19(24-20)27-12-5-9-21(29,15-27)14-26-11-6-10-22-18(28)13-26/h29H,3-15H2,1-2H3,(H,22,28)
InChIKeyKYYCFVWEEMWLEY-UHFFFAOYSA-N
XLogP0.57
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one (CID 155491860) is 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one is CN(C)c1nc2c(c(N3CCCC(O)(CN4CCCNC(=O)C4)C3)n1)CCCC2.
What is the InChIKey of 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one?
The InChIKey is KYYCFVWEEMWLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-25(2)20-23-17-8-4-3-7-16(17)19(24-20)27-12-5-9-21(29,15-27)14-26-11-6-10-22-18(28)13-26/h29H,3-15H2,1-2H3,(H,22,28).
What are the key properties of 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one?
4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one has a molecular weight of 402.54 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 155491860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).