8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride

C25H30ClN5O3S — CID 68714793

IUPAC8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride
SMILESCOc1cnc2ccc(=O)n3c2c1CCC3CN1CCC(NCc2cc3c(cn2)OCS3)CC1.Cl
InChIInChI=1S/C25H29N5O3S.ClH/c1-32-21-12-28-20-4-5-24(31)30-18(2-3-19(21)25(20)30)14-29-8-6-16(7-9-29)26-11-17-10-23-22(13-27-17)33-15-34-23;/h4-5,10,12-13,16,18,26H,2-3,6-9,11,14-15H2,1H3;1H
InChIKeyIANWHRFYMGTFTQ-UHFFFAOYSA-N
MW516.07 g/mol
LogP3.41
Rot. Bonds6

About 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride

8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride (PubChem CID 68714793) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride.

Molecular Properties

Compound Name8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride
PubChem CID68714793
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride
SMILESCOc1cnc2ccc(=O)n3c2c1CCC3CN1CCC(NCc2cc3c(cn2)OCS3)CC1.Cl
InChIInChI=1S/C25H29N5O3S.ClH/c1-32-21-12-28-20-4-5-24(31)30-18(2-3-19(21)25(20)30)14-29-8-6-16(7-9-29)26-11-17-10-23-22(13-27-17)33-15-34-23;/h4-5,10,12-13,16,18,26H,2-3,6-9,11,14-15H2,1H3;1H
InChIKeyIANWHRFYMGTFTQ-UHFFFAOYSA-N
XLogP3.41
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride with MolForge

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Related Compounds

(10S)-10-[[4-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride
CID 66839828
(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 59351838
12-[[4-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-8-fluoro-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;dihydrochloride
CID 68711236
6-[[[1-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
CID 131739478
(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25104215
10-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-8-methoxy-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;dihydrochloride
CID 68556261
7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 24888264
7-chloro-8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-1-methyl-1,5-naphthyridin-2-one
CID 24888266
(3S)-3-[[4-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23634200
2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 131739487
(2R)-2-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25103970
(E)-but-2-enedioic acid;(2R)-2-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 68715843

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride?
The IUPAC name of 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride (CID 68714793) is 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride.
What is the SMILES notation for 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride?
The canonical SMILES for 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride is COc1cnc2ccc(=O)n3c2c1CCC3CN1CCC(NCc2cc3c(cn2)OCS3)CC1.Cl.
What is the InChIKey of 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride?
The InChIKey is IANWHRFYMGTFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S.ClH/c1-32-21-12-28-20-4-5-24(31)30-18(2-3-19(21)25(20)30)14-29-8-6-16(7-9-29)26-11-17-10-23-22(13-27-17)33-15-34-23;/h4-5,10,12-13,16,18,26H,2-3,6-9,11,14-15H2,1H3;1H.
What are the key properties of 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride?
8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride has a molecular weight of 516.07 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-12-[[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;hydrochloride is sourced from PubChem (CID 68714793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).