3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one

C50H46N4O8 — CID 142536188

IUPAC3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one
SMILESCOc1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(COc6cc7c(cc6OC)C(=O)N6CC=C(c8ccc(OC)cc8)C[C@H]6C=N7)c5)cc4N=CC3C2)cc1
InChIInChI=1S/C50H46N4O8/c1-57-39-12-8-33(9-13-39)35-16-18-53-37(21-35)27-51-43-25-47(45(59-3)23-41(43)49(53)55)61-29-31-6-5-7-32(20-31)30-62-48-26-44-42(24-46(48)60-4)50(56)54-19-17-36(22-38(54)28-52-44)34-10-14-40(58-2)15-11-34/h5-17,20,23-28,37-38H,18-19,21-22,29-30H2,1-4H3/t37-,38?/m0/s1
InChIKeyZXQRIDGLSOHCBC-AIQPRDSRSA-N
MW830.94 g/mol
LogP8.91
Rot. Bonds12

About 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one

3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one (PubChem CID 142536188) has the molecular formula C50H46N4O8 and a molecular weight of 830.94 g/mol. Its IUPAC name is 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one.

Molecular Properties

Compound Name3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one
PubChem CID142536188
Molecular FormulaC50H46N4O8
Molecular Weight830.94 g/mol
Exact Mass830.33
IUPAC Name3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one
SMILESCOc1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(COc6cc7c(cc6OC)C(=O)N6CC=C(c8ccc(OC)cc8)C[C@H]6C=N7)c5)cc4N=CC3C2)cc1
InChIInChI=1S/C50H46N4O8/c1-57-39-12-8-33(9-13-39)35-16-18-53-37(21-35)27-51-43-25-47(45(59-3)23-41(43)49(53)55)61-29-31-6-5-7-32(20-31)30-62-48-26-44-42(24-46(48)60-4)50(56)54-19-17-36(22-38(54)28-52-44)34-10-14-40(58-2)15-11-34/h5-17,20,23-28,37-38H,18-19,21-22,29-30H2,1-4H3/t37-,38?/m0/s1
InChIKeyZXQRIDGLSOHCBC-AIQPRDSRSA-N
XLogP8.91
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.94
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one with MolForge

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Related Compounds

3-[[3-[2-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-8-[4-(methylaminosulfanyl)phenyl]-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one
CID 154664500
(6S)-12-methoxy-11-[[3-[[(6S)-12-methyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-yl]oxymethyl]phenyl]methoxy]-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-2-one
CID 165045026
(6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 153286519
(6aS)-2-methoxy-3-[[4-methoxy-6-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-2-pyridinyl]methoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 139420717
3-[[3-(bromomethyl)-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 162524703
(6aS)-3-[[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-3-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121477997
(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 153286504
(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
(6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 157379379
3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 135229133
(6aS)-3-[[3-[[(6aS)-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-7,10-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,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2,6-dimethoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 158785212
3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145157713

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The IUPAC name of 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one (CID 142536188) is 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one.
What is the SMILES notation for 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The canonical SMILES for 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one is COc1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(COc6cc7c(cc6OC)C(=O)N6CC=C(c8ccc(OC)cc8)C[C@H]6C=N7)c5)cc4N=CC3C2)cc1.
What is the InChIKey of 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The InChIKey is ZXQRIDGLSOHCBC-AIQPRDSRSA-N. The full InChI is InChI=1S/C50H46N4O8/c1-57-39-12-8-33(9-13-39)35-16-18-53-37(21-35)27-51-43-25-47(45(59-3)23-41(43)49(53)55)61-29-31-6-5-7-32(20-31)30-62-48-26-44-42(24-46(48)60-4)50(56)54-19-17-36(22-38(54)28-52-44)34-10-14-40(58-2)15-11-34/h5-17,20,23-28,37-38H,18-19,21-22,29-30H2,1-4H3/t37-,38?/m0/s1.
What are the key properties of 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one?
3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one has a molecular weight of 830.94 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one is sourced from PubChem (CID 142536188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).