methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate

C31H29F3N2O4 — CID 71770271

IUPACmethyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
SMILESCOC(=O)C1=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(C(C)C)cc3[C@]2(C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C31H29F3N2O4/c1-19(2)22-12-15-26-25(16-22)30(31(32,33)34)27(21-8-6-5-7-9-21)24(28(37)40-4)18-36(30)29(38)35(26)17-20-10-13-23(39-3)14-11-20/h5-16,18-19,27H,17H2,1-4H3/t27-,30-/m1/s1
InChIKeySWUHJAPDUCKTCL-POURPWNDSA-N
MW550.58 g/mol
LogP6.87
Rot. Bonds6

About methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate

methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate (PubChem CID 71770271) has the molecular formula C31H29F3N2O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
PubChem CID71770271
Molecular FormulaC31H29F3N2O4
Molecular Weight550.58 g/mol
Exact Mass550.21
IUPAC Namemethyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
SMILESCOC(=O)C1=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(C(C)C)cc3[C@]2(C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C31H29F3N2O4/c1-19(2)22-12-15-26-25(16-22)30(31(32,33)34)27(21-8-6-5-7-9-21)24(28(37)40-4)18-36(30)29(38)35(26)17-20-10-13-23(39-3)14-11-20/h5-16,18-19,27H,17H2,1-4H3/t27-,30-/m1/s1
InChIKeySWUHJAPDUCKTCL-POURPWNDSA-N
XLogP6.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
CID 71770273
methyl (1R,10bS)-9-chloro-1-(furan-2-yl)-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
CID 71770645
methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 102368554
dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate
CID 10876346
methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 102368553
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
(3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one
CID 102484514
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one
CID 134952514
methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 139044061
tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 135004538
(5R)-5-ethyl-5-(4-methoxyphenyl)-3-[(4-propan-2-ylphenyl)methyl]imidazolidine-2,4-dione
CID 7595658

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate?
The IUPAC name of methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate (CID 71770271) is methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate.
What is the SMILES notation for methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate?
The canonical SMILES for methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate is COC(=O)C1=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(C(C)C)cc3[C@]2(C(F)(F)F)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate?
The InChIKey is SWUHJAPDUCKTCL-POURPWNDSA-N. The full InChI is InChI=1S/C31H29F3N2O4/c1-19(2)22-12-15-26-25(16-22)30(31(32,33)34)27(21-8-6-5-7-9-21)24(28(37)40-4)18-36(30)29(38)35(26)17-20-10-13-23(39-3)14-11-20/h5-16,18-19,27H,17H2,1-4H3/t27-,30-/m1/s1.
What are the key properties of methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate?
methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate has a molecular weight of 550.58 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate is sourced from PubChem (CID 71770271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).