1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine

C25H33N5OS — CID 90830741

IUPAC1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine
SMILESC1=CC2=C3N(C1)CCC(CN1CCC(NCc4cc5c(cn4)OCCS5)CC1)N3CC=C2
InChIInChI=1S/C25H33N5OS/c1-3-19-4-2-9-30-22(7-12-29(8-1)25(19)30)18-28-10-5-20(6-11-28)26-16-21-15-24-23(17-27-21)31-13-14-32-24/h1-4,15,17,20,22,26H,5-14,16,18H2
InChIKeyZAGGTCIASWBANK-UHFFFAOYSA-N
MW451.64 g/mol
LogP2.85
Rot. Bonds5

About 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine

1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine (PubChem CID 90830741) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine
PubChem CID90830741
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC Name1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine
SMILESC1=CC2=C3N(C1)CCC(CN1CCC(NCc4cc5c(cn4)OCCS5)CC1)N3CC=C2
InChIInChI=1S/C25H33N5OS/c1-3-19-4-2-9-30-22(7-12-29(8-1)25(19)30)18-28-10-5-20(6-11-28)26-16-21-15-24-23(17-27-21)31-13-14-32-24/h1-4,15,17,20,22,26H,5-14,16,18H2
InChIKeyZAGGTCIASWBANK-UHFFFAOYSA-N
XLogP2.85
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine 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
(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
1-benzyl-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine
CID 68673729
1-[2-(7-chloro-2H-1,8-naphthyridin-1-yl)ethyl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine
CID 87792129
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
2-[[4-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 25030963
(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
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
2-[[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 75103792
4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one
CID 66740981
8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-1-methylquinolin-2-one
CID 24888620

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine (CID 90830741) is 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine is C1=CC2=C3N(C1)CCC(CN1CCC(NCc4cc5c(cn4)OCCS5)CC1)N3CC=C2.
What is the InChIKey of 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine?
The InChIKey is ZAGGTCIASWBANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-3-19-4-2-9-30-22(7-12-29(8-1)25(19)30)18-28-10-5-20(6-11-28)26-16-21-15-24-23(17-27-21)31-13-14-32-24/h1-4,15,17,20,22,26H,5-14,16,18H2.
What are the key properties of 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine?
1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine has a molecular weight of 451.64 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-ylmethyl)-N-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 90830741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).