methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate

C21H20N2O5 — CID 15831699

IUPACmethyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate
SMILESCOC(=O)C[C@H]1c2ccccc2N2C(=O)Nc3ccccc3[C@@H]2[C@H]1C(=O)OC
InChIInChI=1S/C21H20N2O5/c1-27-17(24)11-14-12-7-4-6-10-16(12)23-19(18(14)20(25)28-2)13-8-3-5-9-15(13)22-21(23)26/h3-10,14,18-19H,11H2,1-2H3,(H,22,26)/t14-,18-,19+/m0/s1
InChIKeyVYCVVPVAYXBCMP-ZOCIIQOWSA-N
MW380.40 g/mol
LogP3.23
Rot. Bonds3

About methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate

methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate (PubChem CID 15831699) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate.

Molecular Properties

Compound Namemethyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate
PubChem CID15831699
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate
SMILESCOC(=O)C[C@H]1c2ccccc2N2C(=O)Nc3ccccc3[C@@H]2[C@H]1C(=O)OC
InChIInChI=1S/C21H20N2O5/c1-27-17(24)11-14-12-7-4-6-10-16(12)23-19(18(14)20(25)28-2)13-8-3-5-9-15(13)22-21(23)26/h3-10,14,18-19H,11H2,1-2H3,(H,22,26)/t14-,18-,19+/m0/s1
InChIKeyVYCVVPVAYXBCMP-ZOCIIQOWSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate with MolForge

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Related Compounds

ethyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 118691439
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 118857804
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate
CID 118857828
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-methylphenyl)piperidine-3-carboxylate
CID 118857829
86DF8H8Uwt
CID 135462545
ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 145011254
Methyl 2-(3-(biphenyl-4-yl)-2-(5-(tert-butoxycarbonylamino)pentylamino)-3,4-dihydroquinazolin-4-yl)acetate
CID 135906464
1,2-ditritioethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 145970052
Methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
CID 135971402
Methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
CID 135971403
methyl 4-[(5R,6R,9S,13S)-7-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 172469784
Butyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139224999

Frequently Asked Questions

What is the IUPAC name of methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate?
The IUPAC name of methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate (CID 15831699) is methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate.
What is the SMILES notation for methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate?
The canonical SMILES for methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate is COC(=O)C[C@H]1c2ccccc2N2C(=O)Nc3ccccc3[C@@H]2[C@H]1C(=O)OC.
What is the InChIKey of methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate?
The InChIKey is VYCVVPVAYXBCMP-ZOCIIQOWSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-27-17(24)11-14-12-7-4-6-10-16(12)23-19(18(14)20(25)28-2)13-8-3-5-9-15(13)22-21(23)26/h3-10,14,18-19H,11H2,1-2H3,(H,22,26)/t14-,18-,19+/m0/s1.
What are the key properties of methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate?
methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate is sourced from PubChem (CID 15831699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).