(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride

C24H31ClFN5O2S — CID 44529416

IUPAC(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(s4)CCCN5)[C@H](O)C3)c2n1.Cl
InChIInChI=1S/C24H30FN5O2S.ClH/c1-32-23-5-4-19-24(29-23)16(17(25)13-28-19)6-9-30-10-7-18(21(31)14-30)27-12-15-11-20-22(33-15)3-2-8-26-20;/h4-5,11,13,18,21,26-27,31H,2-3,6-10,12,14H2,1H3;1H/t18-,21+;/m0./s1
InChIKeyMVRFROLOACFCND-OZYANKIXSA-N
MW508.06 g/mol
LogP3.39
Rot. Bonds7

About (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride

(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride (PubChem CID 44529416) has the molecular formula C24H31ClFN5O2S and a molecular weight of 508.06 g/mol. Its IUPAC name is (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride
PubChem CID44529416
Molecular FormulaC24H31ClFN5O2S
Molecular Weight508.06 g/mol
Exact Mass507.19
IUPAC Name(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(s4)CCCN5)[C@H](O)C3)c2n1.Cl
InChIInChI=1S/C24H30FN5O2S.ClH/c1-32-23-5-4-19-24(29-23)16(17(25)13-28-19)6-9-30-10-7-18(21(31)14-30)27-12-15-11-20-22(33-15)3-2-8-26-20;/h4-5,11,13,18,21,26-27,31H,2-3,6-10,12,14H2,1H3;1H/t18-,21+;/m0./s1
InChIKeyMVRFROLOACFCND-OZYANKIXSA-N
XLogP3.39
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.06
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride?
The IUPAC name of (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride (CID 44529416) is (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride.
What is the SMILES notation for (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride?
The canonical SMILES for (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride is COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(s4)CCCN5)[C@H](O)C3)c2n1.Cl.
What is the InChIKey of (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride?
The InChIKey is MVRFROLOACFCND-OZYANKIXSA-N. The full InChI is InChI=1S/C24H30FN5O2S.ClH/c1-32-23-5-4-19-24(29-23)16(17(25)13-28-19)6-9-30-10-7-18(21(31)14-30)27-12-15-11-20-22(33-15)3-2-8-26-20;/h4-5,11,13,18,21,26-27,31H,2-3,6-10,12,14H2,1H3;1H/t18-,21+;/m0./s1.
What are the key properties of (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride?
(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride has a molecular weight of 508.06 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(4,5,6,7-tetrahydrothieno[3,2-b]pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride is sourced from PubChem (CID 44529416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).