(6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C37H47N4O6P — CID 144798571

IUPAC(6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=Nc1cc(OCCCP(CCC)CCCOc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2C=N3)c(OC)cc1C(=O)N1CCC(=C)C1
InChIInChI=1S/C37H47N4O6P/c1-7-14-48(15-8-12-46-34-20-30(38-4)28(18-32(34)44-5)36(42)40-11-10-25(2)23-40)16-9-13-47-35-21-31-29(19-33(35)45-6)37(43)41-24-26(3)17-27(41)22-39-31/h18-22,27H,2-4,7-17,23-24H2,1,5-6H3/t27-,48?/m0/s1
InChIKeyDPXWARNQJMXKIC-SMOQFGODSA-N
MW674.78 g/mol
LogP7.05
Rot. Bonds16

About (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 144798571) has the molecular formula C37H47N4O6P and a molecular weight of 674.78 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID144798571
Molecular FormulaC37H47N4O6P
Molecular Weight674.78 g/mol
Exact Mass674.32
IUPAC Name(6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=Nc1cc(OCCCP(CCC)CCCOc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2C=N3)c(OC)cc1C(=O)N1CCC(=C)C1
InChIInChI=1S/C37H47N4O6P/c1-7-14-48(15-8-12-46-34-20-30(38-4)28(18-32(34)44-5)36(42)40-11-10-25(2)23-40)16-9-13-47-35-21-31-29(19-33(35)45-6)37(43)41-24-26(3)17-27(41)22-39-31/h18-22,27H,2-4,7-17,23-24H2,1,5-6H3/t27-,48?/m0/s1
InChIKeyDPXWARNQJMXKIC-SMOQFGODSA-N
XLogP7.05
TPSA102.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one 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

2-methoxy-8-methylidene-3-propoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 77427552
3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145288068
2-methoxy-3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20613233
(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-N'-methoxy-4-methylidenepyrrolidine-2-carboximidamide
CID 155204781
2-methoxy-3-[3-[(2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 171429669
9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 155174770
methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate
CID 59615968
methyl 3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-methylphenoxy]methyl]phenyl]propanoate
CID 89006764
(6aS)-3-[[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(bromomethyl)phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 153286514
6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbaldehyde
CID 177008200
(6aS)-3-[3-[[(6aS)-8-(difluoromethylidene)-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(difluoromethylidene)-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11399432
(1-sulfanylcyclopropyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 167113052

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 144798571) is (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=Nc1cc(OCCCP(CCC)CCCOc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2C=N3)c(OC)cc1C(=O)N1CCC(=C)C1.
What is the InChIKey of (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is DPXWARNQJMXKIC-SMOQFGODSA-N. The full InChI is InChI=1S/C37H47N4O6P/c1-7-14-48(15-8-12-46-34-20-30(38-4)28(18-32(34)44-5)36(42)40-11-10-25(2)23-40)16-9-13-47-35-21-31-29(19-33(35)45-6)37(43)41-24-26(3)17-27(41)22-39-31/h18-22,27H,2-4,7-17,23-24H2,1,5-6H3/t27-,48?/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 674.78 g/mol, XLogP of 7.05, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[3-[3-[2-methoxy-5-(methylideneamino)-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]propyl-propylphosphanyl]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 144798571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).