4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione

C49H32N2O5 — CID 138858450

IUPAC4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione
SMILESCOc1ccc(N2C3=C(C(=O)c4ccccc43)C3(C(=O)N(Cc4ccccc4)C(c4ccccc4)=C3C(=O)c3ccccc3)C3=C2c2ccccc2C3=O)cc1
InChIInChI=1S/C49H32N2O5/c1-56-34-27-25-33(26-28-34)51-43-35-21-11-13-23-37(35)46(53)40(43)49(41-44(51)36-22-12-14-24-38(36)47(41)54)39(45(52)32-19-9-4-10-20-32)42(31-17-7-3-8-18-31)50(48(49)55)29-30-15-5-2-6-16-30/h2-28H,29H2,1H3
InChIKeyNZYUNUQADCOURN-UHFFFAOYSA-N
MW728.80 g/mol
LogP9.05
Rot. Bonds7

About 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione

4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione (PubChem CID 138858450) has the molecular formula C49H32N2O5 and a molecular weight of 728.80 g/mol. Its IUPAC name is 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione.

Molecular Properties

Compound Name4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione
PubChem CID138858450
Molecular FormulaC49H32N2O5
Molecular Weight728.80 g/mol
Exact Mass728.23
IUPAC Name4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione
SMILESCOc1ccc(N2C3=C(C(=O)c4ccccc43)C3(C(=O)N(Cc4ccccc4)C(c4ccccc4)=C3C(=O)c3ccccc3)C3=C2c2ccccc2C3=O)cc1
InChIInChI=1S/C49H32N2O5/c1-56-34-27-25-33(26-28-34)51-43-35-21-11-13-23-37(35)46(53)40(43)49(41-44(51)36-22-12-14-24-38(36)47(41)54)39(45(52)32-19-9-4-10-20-32)42(31-17-7-3-8-18-31)50(48(49)55)29-30-15-5-2-6-16-30/h2-28H,29H2,1H3
InChIKeyNZYUNUQADCOURN-UHFFFAOYSA-N
XLogP9.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione with MolForge

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Related Compounds

2'-(4-methoxyphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene]-2,10',14'-trione
CID 101495320
3-benzyl-2-(4-methoxybenzoyl)-1,3-diazaspiro[4.4]non-1-en-4-one
CID 155932973
N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
CID 4276552
ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate
CID 102217096
methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 162535622
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 102496463
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
CID 92651857
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
CID 72697841
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 92651830
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515

Frequently Asked Questions

What is the IUPAC name of 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione?
The IUPAC name of 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione (CID 138858450) is 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione.
What is the SMILES notation for 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione?
The canonical SMILES for 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione is COc1ccc(N2C3=C(C(=O)c4ccccc43)C3(C(=O)N(Cc4ccccc4)C(c4ccccc4)=C3C(=O)c3ccccc3)C3=C2c2ccccc2C3=O)cc1.
What is the InChIKey of 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione?
The InChIKey is NZYUNUQADCOURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O5/c1-56-34-27-25-33(26-28-34)51-43-35-21-11-13-23-37(35)46(53)40(43)49(41-44(51)36-22-12-14-24-38(36)47(41)54)39(45(52)32-19-9-4-10-20-32)42(31-17-7-3-8-18-31)50(48(49)55)29-30-15-5-2-6-16-30/h2-28H,29H2,1H3.
What are the key properties of 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione?
4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione has a molecular weight of 728.80 g/mol, XLogP of 9.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione is sourced from PubChem (CID 138858450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).