(6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C112H112N8O24 — CID 157252121

About (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

(6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 157252121) has the molecular formula C112H112N8O24 and a molecular weight of 1954.16 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 157252121
• Molecular Formula: C112H112N8O24
• Molecular Weight: 1954.16 g/mol
• Exact Mass: 1952.78
• IUPAC Name: (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4OC)C(=O)N4CCC(c6ccc(OC)cc6)=C[C@H]4C(OC)N5C(=O)OCC=C)c3)c(OC)cc2C(=O)N2CCC(c3ccc(OC)cc3)=C[C@H]2C1OC.COC1=Nc2cc(OCc3cccc(COc4cc5c(cc4OC)C(=O)N4CCC(c6ccc(OC)cc6)=C[C@H]4C(OC)=N5)c3)c(OC)cc2C(=O)N2CCC(c3ccc(OC)cc3)=C[C@@H]12
• InChI: InChI=1S/C60H62N4O14.C52H50N4O10/c1-9-26-75-59(67)63-47-33-53(51(71-5)31-45(47)55(65)61-24-22-41(29-49(61)57(63)73-7)39-14-18-43(69-3)19-15-39)77-35-37-12-11-13-38(28-37)36-78-54-34-48-46(32-52(54)72-6)56(66)62-25-23-42(40-16-20-44(70-4)21-17-40)30-50(62)58(74-8)64(48)60(68)76-27-10-2;1-59-37-14-10-33(11-15-37)35-18-20-55-43(23-35)49(63-5)53-41-27-47(45(61-3)25-39(41)51(55)57)65-29-31-8-7-9-32(22-31)30-66-48-28-42-40(26-46(48)62-4)52(58)56-21-19-36(24-44(56)50(54-42)64-6)34-12-16-38(60-2)17-13-34/h9-21,28-34,49-50,57-58H,1-2,22-27,35-36H2,3-8H3;7-17,22-28,43-44H,18-21,29-30H2,1-6H3/t49-,50-,57?,58?;43-,44-/m00/s1
• InChIKey: AWLQUEQLOSVLBF-IFSKOBGGSA-N
• XLogP: 18.56
• TPSA: 312.72 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.16
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 157252121) is (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4OC)C(=O)N4CCC(c6ccc(OC)cc6)=C[C@H]4C(OC)N5C(=O)OCC=C)c3)c(OC)cc2C(=O)N2CCC(c3ccc(OC)cc3)=C[C@H]2C1OC.COC1=Nc2cc(OCc3cccc(COc4cc5c(cc4OC)C(=O)N4CCC(c6ccc(OC)cc6)=C[C@H]4C(OC)=N5)c3)c(OC)cc2C(=O)N2CCC(c3ccc(OC)cc3)=C[C@@H]12.

What is the InChIKey of (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is AWLQUEQLOSVLBF-IFSKOBGGSA-N. The full InChI is InChI=1S/C60H62N4O14.C52H50N4O10/c1-9-26-75-59(67)63-47-33-53(51(71-5)31-45(47)55(65)61-24-22-41(29-49(61)57(63)73-7)39-14-18-43(69-3)19-15-39)77-35-37-12-11-13-38(28-37)36-78-54-34-48-46(32-52(54)72-6)56(66)62-25-23-42(40-16-20-44(70-4)21-17-40)30-50(62)58(74-8)64(48)60(68)76-27-10-2;1-59-37-14-10-33(11-15-37)35-18-20-55-43(23-35)49(63-5)53-41-27-47(45(61-3)25-39(41)51(55)57)65-29-31-8-7-9-32(22-31)30-66-48-28-42-40(26-46(48)62-4)52(58)56-21-19-36(24-44(56)50(54-42)64-6)34-12-16-38(60-2)17-13-34/h9-21,28-34,49-50,57-58H,1-2,22-27,35-36H2,3-8H3;7-17,22-28,43-44H,18-21,29-30H2,1-6H3/t49-,50-,57?,58?;43-,44-/m00/s1.

What are the key properties of (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

(6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1954.16 g/mol, XLogP of 18.56, 30 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-9,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one;prop-2-enyl (6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 157252121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).