(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

C32H30N4O5 — CID 165045026

IUPAC(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
SMILESCOc1cc2c(cc1OCc1cccc(COc3cc4c(cc3C)C(=O)N3CC[C@H]3C=N4)c1)N=C[C@@H]1CCN1C2=O
InChIInChI=1S/C32H30N4O5/c1-19-10-24-26(33-15-22-6-8-35(22)31(24)37)13-28(19)40-17-20-4-3-5-21(11-20)18-41-30-14-27-25(12-29(30)39-2)32(38)36-9-7-23(36)16-34-27/h3-5,10-16,22-23H,6-9,17-18H2,1-2H3/t22-,23-/m0/s1
InChIKeyMYWILYITQVPKQG-GOTSBHOMSA-N
MW550.62 g/mol
LogP5.02
Rot. Bonds7

About (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

(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 (PubChem CID 165045026) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165045026
Molecular FormulaC32H30N4O5
Molecular Weight550.62 g/mol
Exact Mass550.22
IUPAC Name(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
SMILESCOc1cc2c(cc1OCc1cccc(COc3cc4c(cc3C)C(=O)N3CC[C@H]3C=N4)c1)N=C[C@@H]1CCN1C2=O
InChIInChI=1S/C32H30N4O5/c1-19-10-24-26(33-15-22-6-8-35(22)31(24)37)13-28(19)40-17-20-4-3-5-21(11-20)18-41-30-14-27-25(12-29(30)39-2)32(38)36-9-7-23(36)16-34-27/h3-5,10-16,22-23H,6-9,17-18H2,1-2H3/t22-,23-/m0/s1
InChIKeyMYWILYITQVPKQG-GOTSBHOMSA-N
XLogP5.02
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(6aS)-3-[[5-[[(6aS)-2-methyl-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 121475753
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
(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
3-ethoxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20826871
(6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 158427309
(6aS,8R)-8-hydroxy-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11772544
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,8S)-8-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]triazol-1-yl]-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 24895596
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]pentanamide
CID 121286906

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3C)C(=O)N3CC[C@H]3C=N4)c1)N=C[C@@H]1CCN1C2=O.
What is the InChIKey of (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?
The InChIKey is MYWILYITQVPKQG-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-19-10-24-26(33-15-22-6-8-35(22)31(24)37)13-28(19)40-17-20-4-3-5-21(11-20)18-41-30-14-27-25(12-29(30)39-2)32(38)36-9-7-23(36)16-34-27/h3-5,10-16,22-23H,6-9,17-18H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.62 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165045026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).