3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C43H37N5O7 — CID 139420681

IUPAC3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
SMILESCOc1cc2c(cc1OCc1cc(=O)cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)[nH]1)N=CC1Cc3ccccc3CN1C2=O
InChIInChI=1S/C43H37N5O7/c1-52-38-15-34-36(44-19-31-11-25-7-3-5-9-27(25)21-47(31)42(34)50)17-40(38)54-23-29-13-33(49)14-30(46-29)24-55-41-18-37-35(16-39(41)53-2)43(51)48-22-28-10-6-4-8-26(28)12-32(48)20-45-37/h3-10,13-20,31-32H,11-12,21-24H2,1-2H3,(H,46,49)/t31-,32?/m0/s1
InChIKeyOHLKZRIKXRFFPR-CYZZXXEPSA-N
MW735.80 g/mol
LogP6.12
Rot. Bonds8

About 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 139420681) has the molecular formula C43H37N5O7 and a molecular weight of 735.80 g/mol. Its IUPAC name is 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

Compound Name3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
PubChem CID139420681
Molecular FormulaC43H37N5O7
Molecular Weight735.80 g/mol
Exact Mass735.27
IUPAC Name3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
SMILESCOc1cc2c(cc1OCc1cc(=O)cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)[nH]1)N=CC1Cc3ccccc3CN1C2=O
InChIInChI=1S/C43H37N5O7/c1-52-38-15-34-36(44-19-31-11-25-7-3-5-9-27(25)21-47(31)42(34)50)17-40(38)54-23-29-13-33(49)14-30(46-29)24-55-41-18-37-35(16-39(41)53-2)43(51)48-22-28-10-6-4-8-26(28)12-32(48)20-45-37/h3-10,13-20,31-32H,11-12,21-24H2,1-2H3,(H,46,49)/t31-,32?/m0/s1
InChIKeyOHLKZRIKXRFFPR-CYZZXXEPSA-N
XLogP6.12
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.80
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one with MolForge

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Launch Full Analysis

Related Compounds

(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
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)-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
(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-[[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
(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
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 142617347
3-[3-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 122550407
3-[[6-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-(hydroxymethyl)-2-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 139420721
(6aS)-2-methoxy-3-[[6-[(2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-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 126640852
(6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 158427309
(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121478531

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The IUPAC name of 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 139420681) is 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.
What is the SMILES notation for 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The canonical SMILES for 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is COc1cc2c(cc1OCc1cc(=O)cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)[nH]1)N=CC1Cc3ccccc3CN1C2=O.
What is the InChIKey of 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
The InChIKey is OHLKZRIKXRFFPR-CYZZXXEPSA-N. The full InChI is InChI=1S/C43H37N5O7/c1-52-38-15-34-36(44-19-31-11-25-7-3-5-9-27(25)21-47(31)42(34)50)17-40(38)54-23-29-13-33(49)14-30(46-29)24-55-41-18-37-35(16-39(41)53-2)43(51)48-22-28-10-6-4-8-26(28)12-32(48)20-45-37/h3-10,13-20,31-32H,11-12,21-24H2,1-2H3,(H,46,49)/t31-,32?/m0/s1.
What are the key properties of 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?
3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 735.80 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 139420681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).