N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide

C26H28N4O4S — CID 7051137

IUPACN-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]2C1
InChIInChI=1S/C26H28N4O4S/c1-34-23-13-17(35-2)7-8-19(23)24(31)28-16-9-10-30-22(12-16)25(32)29-21(26(30)33)11-15-14-27-20-6-4-3-5-18(15)20/h3-8,13-14,16,21-22,27H,9-12H2,1-2H3,(H,28,31)(H,29,32)/t16-,21+,22-/m0/s1
InChIKeyFMTFMDZMIGKXQV-USCONSEESA-N
MW492.60 g/mol
LogP2.73
Rot. Bonds6

About N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide

N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 7051137) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
PubChem CID7051137
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC NameN-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]2C1
InChIInChI=1S/C26H28N4O4S/c1-34-23-13-17(35-2)7-8-19(23)24(31)28-16-9-10-30-22(12-16)25(32)29-21(26(30)33)11-15-14-27-20-6-4-3-5-18(15)20/h3-8,13-14,16,21-22,27H,9-12H2,1-2H3,(H,28,31)(H,29,32)/t16-,21+,22-/m0/s1
InChIKeyFMTFMDZMIGKXQV-USCONSEESA-N
XLogP2.73
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 11867119
N-[(3S,8S,9aS)-3-[(4-fluorophenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7051109
2-hydroxy-N-[3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-phenylacetamide
CID 3854322
N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide
CID 56857647
N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56858510
N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 135109588
N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7050337
5-chloro-2-fluoro-N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]benzamide
CID 135093873
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
2-amino-N-[(3S,6R,9S,12R,14R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-14-yl]acetamide
CID 153475179
(3S,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857940
(4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56859830

Frequently Asked Questions

What is the IUPAC name of N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide (CID 7051137) is N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide is COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]2C1.
What is the InChIKey of N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is FMTFMDZMIGKXQV-USCONSEESA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-34-23-13-17(35-2)7-8-19(23)24(31)28-16-9-10-30-22(12-16)25(32)29-21(26(30)33)11-15-14-27-20-6-4-3-5-18(15)20/h3-8,13-14,16,21-22,27H,9-12H2,1-2H3,(H,28,31)(H,29,32)/t16-,21+,22-/m0/s1.
What are the key properties of N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?
N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 492.60 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 7051137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).