(6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one

C22H27N5O4S — CID 139462380

IUPAC(6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one
SMILESCOCCCOc1cc2c(nc1OC)-c1cc(=O)c(-c3nc(=S)[nH][nH]3)cn1[C@H](C(C)C)C2
InChIInChI=1S/C22H27N5O4S/c1-12(2)15-8-13-9-18(31-7-5-6-29-3)21(30-4)23-19(13)16-10-17(28)14(11-27(15)16)20-24-22(32)26-25-20/h9-12,15H,5-8H2,1-4H3,(H2,24,25,26,32)/t15-/m0/s1
InChIKeyUNTOZKGCIHNBRB-HNNXBMFYSA-N
MW457.56 g/mol
LogP3.54
Rot. Bonds8

About (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one

(6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one (PubChem CID 139462380) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one.

Molecular Properties

Compound Name(6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one
PubChem CID139462380
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name(6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one
SMILESCOCCCOc1cc2c(nc1OC)-c1cc(=O)c(-c3nc(=S)[nH][nH]3)cn1[C@H](C(C)C)C2
InChIInChI=1S/C22H27N5O4S/c1-12(2)15-8-13-9-18(31-7-5-6-29-3)21(30-4)23-19(13)16-10-17(28)14(11-27(15)16)20-24-22(32)26-25-20/h9-12,15H,5-8H2,1-4H3,(H2,24,25,26,32)/t15-/m0/s1
InChIKeyUNTOZKGCIHNBRB-HNNXBMFYSA-N
XLogP3.54
TPSA107.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one 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

2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462144
(6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462206
(2S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,2,5,6-tetrahydropyrido[1,2-h][1,7]naphthyridin-10-one
CID 164782116
N'-acetyl-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carbohydrazide
CID 139581886
(9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one
CID 162042663
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 160991672
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
10-[2-(4-methoxyphenyl)-2-oxoethoxy]-9-(3-methoxypropoxy)-3-methyl-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 159549723
10-(2-amino-1,3-thiazol-4-yl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672498
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672874

Frequently Asked Questions

What is the IUPAC name of (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one?
The IUPAC name of (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one (CID 139462380) is (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one.
What is the SMILES notation for (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one?
The canonical SMILES for (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one is COCCCOc1cc2c(nc1OC)-c1cc(=O)c(-c3nc(=S)[nH][nH]3)cn1[C@H](C(C)C)C2.
What is the InChIKey of (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one?
The InChIKey is UNTOZKGCIHNBRB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-12(2)15-8-13-9-18(31-7-5-6-29-3)21(30-4)23-19(13)16-10-17(28)14(11-27(15)16)20-24-22(32)26-25-20/h9-12,15H,5-8H2,1-4H3,(H2,24,25,26,32)/t15-/m0/s1.
What are the key properties of (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one?
(6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one has a molecular weight of 457.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methoxy-3-(3-methoxypropoxy)-6-propan-2-yl-9-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6-dihydropyrido[1,2-h][1,7]naphthyridin-10-one is sourced from PubChem (CID 139462380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).