tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

C27H29N5O4 — CID 177092992

IUPACtert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
SMILESCOc1ccc2c(c1)C(c1ccc3c(c1)NC(=O)CC3)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C27H29N5O4/c1-15-30-31-26-21(14-24(34)36-27(2,3)4)29-25(19-13-18(35-5)9-10-22(19)32(15)26)17-7-6-16-8-11-23(33)28-20(16)12-17/h6-7,9-10,12-13,21H,8,11,14H2,1-5H3,(H,28,33)/t21-/m0/s1
InChIKeyRJQITFCYWOFVGS-NRFANRHFSA-N
MW487.56 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (PubChem CID 177092992) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
PubChem CID177092992
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Nametert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
SMILESCOc1ccc2c(c1)C(c1ccc3c(c1)NC(=O)CC3)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C27H29N5O4/c1-15-30-31-26-21(14-24(34)36-27(2,3)4)29-25(19-13-18(35-5)9-10-22(19)32(15)26)17-7-6-16-8-11-23(33)28-20(16)12-17/h6-7,9-10,12-13,21H,8,11,14H2,1-5H3,(H,28,33)/t21-/m0/s1
InChIKeyRJQITFCYWOFVGS-NRFANRHFSA-N
XLogP4.09
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 177092995
tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 177092993
tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 177092943
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate
CID 118121111
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 123553884
N-(azetidin-3-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 52935700
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 52936134
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(3,4-dihydroxy-4-methylpentyl)acetamide
CID 123496481
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 67193716
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1-hydroxyethoxy)-2-methylpropyl]acetamide
CID 144853797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (CID 177092992) is tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is COc1ccc2c(c1)C(c1ccc3c(c1)NC(=O)CC3)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The InChIKey is RJQITFCYWOFVGS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-15-30-31-26-21(14-24(34)36-27(2,3)4)29-25(19-13-18(35-5)9-10-22(19)32(15)26)17-7-6-16-8-11-23(33)28-20(16)12-17/h6-7,9-10,12-13,21H,8,11,14H2,1-5H3,(H,28,33)/t21-/m0/s1.
What are the key properties of tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate has a molecular weight of 487.56 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-8-methoxy-1-methyl-6-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is sourced from PubChem (CID 177092992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).