2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one

C39H42N4O7 — CID 166966655

IUPAC2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)CC5C=N6)cc4NC3C2)cc1
InChIInChI=1S/C39H42N4O7/c1-46-27-9-7-24(8-10-27)25-15-36-41-31-19-35(33(48-3)17-29(31)37(44)42(36)22-25)50-14-6-4-5-13-49-34-18-30-28(16-32(34)47-2)38(45)43-23-39(11-12-39)20-26(43)21-40-30/h7-10,16-19,21-22,26,36,41H,4-6,11-15,20,23H2,1-3H3
InChIKeyZBMRWXRRLJUJQH-UHFFFAOYSA-N
MW678.79 g/mol
LogP6.69
Rot. Bonds12

About 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one

2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one (PubChem CID 166966655) has the molecular formula C39H42N4O7 and a molecular weight of 678.79 g/mol. Its IUPAC name is 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one.

Molecular Properties

Compound Name2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
PubChem CID166966655
Molecular FormulaC39H42N4O7
Molecular Weight678.79 g/mol
Exact Mass678.31
IUPAC Name2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)CC5C=N6)cc4NC3C2)cc1
InChIInChI=1S/C39H42N4O7/c1-46-27-9-7-24(8-10-27)25-15-36-41-31-19-35(33(48-3)17-29(31)37(44)42(36)22-25)50-14-6-4-5-13-49-34-18-30-28(16-32(34)47-2)38(45)43-23-39(11-12-39)20-26(43)21-40-30/h7-10,16-19,21-22,26,36,41H,4-6,11-15,20,23H2,1-3H3
InChIKeyZBMRWXRRLJUJQH-UHFFFAOYSA-N
XLogP6.69
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one with MolForge

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Related Compounds

3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
CID 138512563
3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxyspiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
CID 155030142
4-[2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 75112555
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512578
(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90435347
3-[5-[[6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxyspiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
CID 155030145
(3S)-8-[5-[(6aS)-2-methoxy-11-oxospiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-4-(4-fluorophenyl)-7-methoxy-3-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 169224720
(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 89398338
(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-[(propan-2-ylamino)methyl]phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 167207466
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
3-[3-[[8-(2-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123148440
5-amino-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one
CID 138512497

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?
The IUPAC name of 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one (CID 166966655) is 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one.
What is the SMILES notation for 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?
The canonical SMILES for 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)CC5C=N6)cc4NC3C2)cc1.
What is the InChIKey of 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?
The InChIKey is ZBMRWXRRLJUJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O7/c1-46-27-9-7-24(8-10-27)25-15-36-41-31-19-35(33(48-3)17-29(31)37(44)42(36)22-25)50-14-6-4-5-13-49-34-18-30-28(16-32(34)47-2)38(45)43-23-39(11-12-39)20-26(43)21-40-30/h7-10,16-19,21-22,26,36,41H,4-6,11-15,20,23H2,1-3H3.
What are the key properties of 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one?
2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one has a molecular weight of 678.79 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[5-[[7-methoxy-2-(4-methoxyphenyl)-9-oxo-3a,4-dihydro-3H-pyrrolo[2,1-b]quinazolin-6-yl]oxy]pentoxy]spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-11-one is sourced from PubChem (CID 166966655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).