[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C23H29N3O4 — CID 2645227

IUPAC[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H29N3O4/c1-15-7-6-8-16(2)26(15)21(27)14-30-23(29)17-10-11-18-19(13-17)24-20-9-4-3-5-12-25(20)22(18)28/h10-11,13,15-16H,3-9,12,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyDLTFUFYBFFSUPV-HZPDHXFCSA-N
MW411.50 g/mol
LogP3.07
Rot. Bonds3

About [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2645227) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID2645227
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H29N3O4/c1-15-7-6-8-16(2)26(15)21(27)14-30-23(29)17-10-11-18-19(13-17)24-20-9-4-3-5-12-25(20)22(18)28/h10-11,13,15-16H,3-9,12,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyDLTFUFYBFFSUPV-HZPDHXFCSA-N
XLogP3.07
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 3635345
[2-(cyclopropylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644751
[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380
[2-(cyclohexylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644758
[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644754
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 7270068
[2-(cyclohexylmethylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2161566
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
[2-(methylcarbamoylamino)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124251
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124292
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645247

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2645227) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is DLTFUFYBFFSUPV-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15-7-6-8-16(2)26(15)21(27)14-30-23(29)17-10-11-18-19(13-17)24-20-9-4-3-5-12-25(20)22(18)28/h10-11,13,15-16H,3-9,12,14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2645227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).