4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde

C43H41N5O8 — CID 126493407

IUPAC4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(NCC2Cc3c(C)cccc3N2C)cc1OCc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2N3)cc([N+](=O)[O-])c1
InChIInChI=1S/C43H41N5O8/c1-25-8-7-11-37-32(25)17-31(46(37)2)21-44-34-19-40(38(53-3)15-29(34)22-49)55-23-26-12-27(14-30(13-26)48(51)52)24-56-41-20-35-33(18-39(41)54-4)43(50)47-36-10-6-5-9-28(36)16-42(47)45-35/h5-15,18-20,22,31,42,44-45H,16-17,21,23-24H2,1-4H3/t31?,42-/m0/s1
InChIKeyUBWQIDIIDVXFQU-OVVQCGDUSA-N
MW755.83 g/mol
LogP7.32
Rot. Bonds13

About 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde

4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde (PubChem CID 126493407) has the molecular formula C43H41N5O8 and a molecular weight of 755.83 g/mol. Its IUPAC name is 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde
PubChem CID126493407
Molecular FormulaC43H41N5O8
Molecular Weight755.83 g/mol
Exact Mass755.30
IUPAC Name4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(NCC2Cc3c(C)cccc3N2C)cc1OCc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2N3)cc([N+](=O)[O-])c1
InChIInChI=1S/C43H41N5O8/c1-25-8-7-11-37-32(25)17-31(46(37)2)21-44-34-19-40(38(53-3)15-29(34)22-49)55-23-26-12-27(14-30(13-26)48(51)52)24-56-41-20-35-33(18-39(41)54-4)43(50)47-36-10-6-5-9-28(36)16-42(47)45-35/h5-15,18-20,22,31,42,44-45H,16-17,21,23-24H2,1-4H3/t31?,42-/m0/s1
InChIKeyUBWQIDIIDVXFQU-OVVQCGDUSA-N
XLogP7.32
TPSA144.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.83
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde with MolForge

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Related Compounds

(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 146899618
4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1,5-dimethyl-2,3-dihydroindol-2-yl)methylamino]-4-formyl-2-methoxyphenoxy]methyl]anilino]-1-oxopropan-2-yl]disulfanyl]-N-pentan-3-ylpentanamide
CID 145028860
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126613411
(12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 157336955
(12aS)-9-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126493349
4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde
CID 145236794
N-[3-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)propanamide
CID 139542542
(12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126609255
(12aS)-8-methoxy-9-[[3-[(2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl)oxymethyl]-5-[[2-methyl-2-(methyldisulfanyl)propyl]sulfanylmethyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 118650635
4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide
CID 145028876
(5aS)-3-[[3-(iodomethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-12-one
CID 146333112
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde?
The IUPAC name of 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde (CID 126493407) is 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde.
What is the SMILES notation for 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde?
The canonical SMILES for 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde is COc1cc(C=O)c(NCC2Cc3c(C)cccc3N2C)cc1OCc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2N3)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde?
The InChIKey is UBWQIDIIDVXFQU-OVVQCGDUSA-N. The full InChI is InChI=1S/C43H41N5O8/c1-25-8-7-11-37-32(25)17-31(46(37)2)21-44-34-19-40(38(53-3)15-29(34)22-49)55-23-26-12-27(14-30(13-26)48(51)52)24-56-41-20-35-33(18-39(41)54-4)43(50)47-36-10-6-5-9-28(36)16-42(47)45-35/h5-15,18-20,22,31,42,44-45H,16-17,21,23-24H2,1-4H3/t31?,42-/m0/s1.
What are the key properties of 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde?
4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde has a molecular weight of 755.83 g/mol, XLogP of 7.32, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde is sourced from PubChem (CID 126493407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).