(6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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

C46H49N5O7 — CID 138622720

About (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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

(6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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 (PubChem CID 138622720) has the molecular formula C46H49N5O7 and a molecular weight of 783.93 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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
• PubChem CID: 138622720
• Molecular Formula: C46H49N5O7
• Molecular Weight: 783.93 g/mol
• Exact Mass: 783.36
• IUPAC Name: (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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
• SMILES: COC1=CC2C(=O)N3C=C(c4ccc(NC(C)(C)C)cc4)C[C@H]3C=NC2C=C1OCCCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OC)cc3)C[C@H]1C=N2
• InChI: InChI=1S/C46H49N5O7/c1-46(2,3)49-32-12-8-28(9-13-32)30-18-33-24-47-38-22-42(40(55-5)20-36(38)44(52)50(33)26-30)57-16-7-17-58-43-23-39-37(21-41(43)56-6)45(53)51-27-31(19-34(51)25-48-39)29-10-14-35(54-4)15-11-29/h8-15,20-27,33-34,36,38,49H,7,16-19H2,1-6H3/t33-,34-,36?,38?/m0/s1
• InChIKey: WLNWQZQIIXAOEW-BWRQPAMXSA-N
• XLogP: 7.81
• TPSA: 123.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.93
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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?

The IUPAC name of (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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 138622720) is (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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.

What is the SMILES notation for (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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?

The canonical SMILES for (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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 is COC1=CC2C(=O)N3C=C(c4ccc(NC(C)(C)C)cc4)C[C@H]3C=NC2C=C1OCCCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OC)cc3)C[C@H]1C=N2.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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?

The InChIKey is WLNWQZQIIXAOEW-BWRQPAMXSA-N. The full InChI is InChI=1S/C46H49N5O7/c1-46(2,3)49-32-12-8-28(9-13-32)30-18-33-24-47-38-22-42(40(55-5)20-36(38)44(52)50(33)26-30)57-16-7-17-58-43-23-39-37(21-41(43)56-6)45(53)51-27-31(19-34(51)25-48-39)29-10-14-35(54-4)15-11-29/h8-15,20-27,33-34,36,38,49H,7,16-19H2,1-6H3/t33-,34-,36?,38?/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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?

(6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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 has a molecular weight of 783.93 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-8-[4-(tert-butylamino)phenyl]-2-methoxy-11-oxo-4a,6a,7,11a-tetrahydropyrrolo[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 is sourced from PubChem (CID 138622720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).