[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C21H25N3O4 — CID 4788606

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C21H25N3O4/c1-13-5-2-3-6-16(13)23-19(25)12-28-21(27)14-8-9-15-17(11-14)22-18-7-4-10-24(18)20(15)26/h8-9,11,13,16H,2-7,10,12H2,1H3,(H,23,25)
InChIKeyYWRKVGDAQUZAQX-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.19
Rot. Bonds4

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 4788606) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID4788606
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C21H25N3O4/c1-13-5-2-3-6-16(13)23-19(25)12-28-21(27)14-8-9-15-17(11-14)22-18-7-4-10-24(18)20(15)26/h8-9,11,13,16H,2-7,10,12H2,1H3,(H,23,25)
InChIKeyYWRKVGDAQUZAQX-UHFFFAOYSA-N
XLogP2.19
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 4788606) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is CC1CCCCC1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is YWRKVGDAQUZAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-5-2-3-6-16(13)23-19(25)12-28-21(27)14-8-9-15-17(11-14)22-18-7-4-10-24(18)20(15)26/h8-9,11,13,16H,2-7,10,12H2,1H3,(H,23,25).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 4788606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).