(6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C47H51N5O7 — CID 166688695

IUPAC(6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=Nc1cc(OCCCOc2cc3c(cc2OC)C(=O)N2C=C(c4ccc(OC)cc4)C[C@H]2C=N3)c(OC)cc1C(=O)N1C=C(c2ccc(NC(C)(C)C)cc2)C[C@H]1C
InChIInChI=1S/C47H51N5O7/c1-29-20-32(30-10-14-34(15-11-30)50-47(2,3)4)27-51(29)45(53)37-22-41(56-7)43(24-39(37)48-5)58-18-9-19-59-44-25-40-38(23-42(44)57-8)46(54)52-28-33(21-35(52)26-49-40)31-12-16-36(55-6)17-13-31/h10-17,22-29,35,50H,5,9,18-21H2,1-4,6-8H3/t29-,35+/m1/s1
InChIKeyBCLFCCWEIHNIAM-UYHPJTEGSA-N
MW797.95 g/mol
LogP9.35
Rot. Bonds14

About (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 166688695) has the molecular formula C47H51N5O7 and a molecular weight of 797.95 g/mol. Its IUPAC name is (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID166688695
Molecular FormulaC47H51N5O7
Molecular Weight797.95 g/mol
Exact Mass797.38
IUPAC Name(6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=Nc1cc(OCCCOc2cc3c(cc2OC)C(=O)N2C=C(c4ccc(OC)cc4)C[C@H]2C=N3)c(OC)cc1C(=O)N1C=C(c2ccc(NC(C)(C)C)cc2)C[C@H]1C
InChIInChI=1S/C47H51N5O7/c1-29-20-32(30-10-14-34(15-11-30)50-47(2,3)4)27-51(29)45(53)37-22-41(56-7)43(24-39(37)48-5)58-18-9-19-59-44-25-40-38(23-42(44)57-8)46(54)52-28-33(21-35(52)26-49-40)31-12-16-36(55-6)17-13-31/h10-17,22-29,35,50H,5,9,18-21H2,1-4,6-8H3/t29-,35+/m1/s1
InChIKeyBCLFCCWEIHNIAM-UYHPJTEGSA-N
XLogP9.35
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.95
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 166688695) is (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=Nc1cc(OCCCOc2cc3c(cc2OC)C(=O)N2C=C(c4ccc(OC)cc4)C[C@H]2C=N3)c(OC)cc1C(=O)N1C=C(c2ccc(NC(C)(C)C)cc2)C[C@H]1C.
What is the InChIKey of (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is BCLFCCWEIHNIAM-UYHPJTEGSA-N. The full InChI is InChI=1S/C47H51N5O7/c1-29-20-32(30-10-14-34(15-11-30)50-47(2,3)4)27-51(29)45(53)37-22-41(56-7)43(24-39(37)48-5)58-18-9-19-59-44-25-40-38(23-42(44)57-8)46(54)52-28-33(21-35(52)26-49-40)31-12-16-36(55-6)17-13-31/h10-17,22-29,35,50H,5,9,18-21H2,1-4,6-8H3/t29-,35+/m1/s1.
What are the key properties of (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 797.95 g/mol, XLogP of 9.35, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[4-[(2R)-4-[4-(tert-butylamino)phenyl]-2-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 166688695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).