(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

C22H29N5O4S — CID 164782116

IUPAC(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
SMILESCOCCCOC1=CC2=C(N[C@H]1OC)c1cc(=O)c(-c3nc(=S)[nH][nH]3)cn1C(C(C)C)C2
InChIInChI=1S/C22H29N5O4S/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/h9-12,15,21,23H,5-8H2,1-4H3,(H2,24,25,26,32)/t15?,21-/m0/s1
InChIKeyYQEBZJBYACODHR-FXMQYSIJSA-N
MW459.57 g/mol
LogP3.12
Rot. Bonds8

About (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

(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 (PubChem CID 164782116) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164782116
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name(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
SMILESCOCCCOC1=CC2=C(N[C@H]1OC)c1cc(=O)c(-c3nc(=S)[nH][nH]3)cn1C(C(C)C)C2
InChIInChI=1S/C22H29N5O4S/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/h9-12,15,21,23H,5-8H2,1-4H3,(H2,24,25,26,32)/t15?,21-/m0/s1
InChIKeyYQEBZJBYACODHR-FXMQYSIJSA-N
XLogP3.12
TPSA106.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
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
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
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 (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
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
(7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
CID 139462321
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
10-(1-hydroxycyclopropyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672366
10-[2-(4-methoxyphenyl)-2-oxoethoxy]-9-(3-methoxypropoxy)-3-methyl-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 159549723

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCOC1=CC2=C(N[C@H]1OC)c1cc(=O)c(-c3nc(=S)[nH][nH]3)cn1C(C(C)C)C2.
What is the InChIKey of (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?
The InChIKey is YQEBZJBYACODHR-FXMQYSIJSA-N. The full InChI is InChI=1S/C22H29N5O4S/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/h9-12,15,21,23H,5-8H2,1-4H3,(H2,24,25,26,32)/t15?,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.57 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164782116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).