4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide

C49H48N6O7 — CID 59440108

IUPAC4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide
SMILESCCNC(=O)CCCN(C)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
InChIInChI=1S/C49H48N6O7/c1-5-50-47(56)15-10-16-53(2)34-18-30(28-61-45-24-39-37(22-43(45)59-3)48(57)54-35(26-51-39)20-32-11-6-8-13-41(32)54)17-31(19-34)29-62-46-25-40-38(23-44(46)60-4)49(58)55-36(27-52-40)21-33-12-7-9-14-42(33)55/h6-9,11-14,17-19,22-27,35-36H,5,10,15-16,20-21,28-29H2,1-4H3,(H,50,56)/t35-,36-/m0/s1
InChIKeyCUMTTYIZTDKAQE-ZPGRZCPFSA-N
MW832.96 g/mol
LogP7.79
Rot. Bonds14

About 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide

4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide (PubChem CID 59440108) has the molecular formula C49H48N6O7 and a molecular weight of 832.96 g/mol. Its IUPAC name is 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide.

Molecular Properties

Compound Name4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide
PubChem CID59440108
Molecular FormulaC49H48N6O7
Molecular Weight832.96 g/mol
Exact Mass832.36
IUPAC Name4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide
SMILESCCNC(=O)CCCN(C)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
InChIInChI=1S/C49H48N6O7/c1-5-50-47(56)15-10-16-53(2)34-18-30(28-61-45-24-39-37(22-43(45)59-3)48(57)54-35(26-51-39)20-32-11-6-8-13-41(32)54)17-31(19-34)29-62-46-25-40-38(23-44(46)60-4)49(58)55-36(27-52-40)21-33-12-7-9-14-42(33)55/h6-9,11-14,17-19,22-27,35-36H,5,10,15-16,20-21,28-29H2,1-4H3,(H,50,56)/t35-,36-/m0/s1
InChIKeyCUMTTYIZTDKAQE-ZPGRZCPFSA-N
XLogP7.79
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.96
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide?
The IUPAC name of 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide (CID 59440108) is 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide.
What is the SMILES notation for 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide?
The canonical SMILES for 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide is CCNC(=O)CCCN(C)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.
What is the InChIKey of 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide?
The InChIKey is CUMTTYIZTDKAQE-ZPGRZCPFSA-N. The full InChI is InChI=1S/C49H48N6O7/c1-5-50-47(56)15-10-16-53(2)34-18-30(28-61-45-24-39-37(22-43(45)59-3)48(57)54-35(26-51-39)20-32-11-6-8-13-41(32)54)17-31(19-34)29-62-46-25-40-38(23-44(46)60-4)49(58)55-36(27-52-40)21-33-12-7-9-14-42(33)55/h6-9,11-14,17-19,22-27,35-36H,5,10,15-16,20-21,28-29H2,1-4H3,(H,50,56)/t35-,36-/m0/s1.
What are the key properties of 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide?
4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide has a molecular weight of 832.96 g/mol, XLogP of 7.79, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]-N-ethylbutanamide is sourced from PubChem (CID 59440108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).