(3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol

C23H26ClN5O3S — CID 91800763

IUPAC(3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol
SMILESCOc1ccc2ncc(Cl)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2n1
InChIInChI=1S/C23H26ClN5O3S/c1-31-22-3-2-18-23(28-22)15(16(24)10-27-18)4-6-29-7-5-17(19(30)12-29)26-9-14-8-21-20(11-25-14)32-13-33-21/h2-3,8,10-11,17,19,26,30H,4-7,9,12-13H2,1H3/t17-,19-/m0/s1
InChIKeyMBNJLJBABAOROR-HKUYNNGSSA-N
MW488.01 g/mol
LogP2.90
Rot. Bonds7

About (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol

(3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol (PubChem CID 91800763) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol
PubChem CID91800763
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name(3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol
SMILESCOc1ccc2ncc(Cl)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2n1
InChIInChI=1S/C23H26ClN5O3S/c1-31-22-3-2-18-23(28-22)15(16(24)10-27-18)4-6-29-7-5-17(19(30)12-29)26-9-14-8-21-20(11-25-14)32-13-33-21/h2-3,8,10-11,17,19,26,30H,4-7,9,12-13H2,1H3/t17-,19-/m0/s1
InChIKeyMBNJLJBABAOROR-HKUYNNGSSA-N
XLogP2.90
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol?
The IUPAC name of (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol (CID 91800763) is (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol is COc1ccc2ncc(Cl)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2n1.
What is the InChIKey of (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol?
The InChIKey is MBNJLJBABAOROR-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-31-22-3-2-18-23(28-22)15(16(24)10-27-18)4-6-29-7-5-17(19(30)12-29)26-9-14-8-21-20(11-25-14)32-13-33-21/h2-3,8,10-11,17,19,26,30H,4-7,9,12-13H2,1H3/t17-,19-/m0/s1.
What are the key properties of (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol?
(3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol has a molecular weight of 488.01 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-3-ol is sourced from PubChem (CID 91800763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).