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

C27H34Cl2N4O4 — CID 68556261

IUPAC10-[[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
SMILESCOc1ccc2ccc(=O)n3c2c1C(CN1CCC(NCc2cc4c(cn2)OCCO4)CC1)CC3.Cl.Cl
InChIInChI=1S/C27H32N4O4.2ClH/c1-33-22-4-2-18-3-5-25(32)31-11-6-19(26(22)27(18)31)17-30-9-7-20(8-10-30)28-15-21-14-23-24(16-29-21)35-13-12-34-23;;/h2-5,14,16,19-20,28H,6-13,15,17H2,1H3;2*1H
InChIKeyNISBOCZFZVTVIW-UHFFFAOYSA-N
MW549.50 g/mol
LogP3.76
Rot. Bonds6

About 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

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 (PubChem CID 68556261) has the molecular formula C27H34Cl2N4O4 and a molecular weight of 549.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[[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
PubChem CID68556261
Molecular FormulaC27H34Cl2N4O4
Molecular Weight549.50 g/mol
Exact Mass548.20
IUPAC Name10-[[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
SMILESCOc1ccc2ccc(=O)n3c2c1C(CN1CCC(NCc2cc4c(cn2)OCCO4)CC1)CC3.Cl.Cl
InChIInChI=1S/C27H32N4O4.2ClH/c1-33-22-4-2-18-3-5-25(32)31-11-6-19(26(22)27(18)31)17-30-9-7-20(8-10-30)28-15-21-14-23-24(16-29-21)35-13-12-34-23;;/h2-5,14,16,19-20,28H,6-13,15,17H2,1H3;2*1H
InChIKeyNISBOCZFZVTVIW-UHFFFAOYSA-N
XLogP3.76
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2ccc(=O)n3c2c1C(CN1CCC(NCc2cc4c(cn2)OCCO4)CC1)CC3.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is NISBOCZFZVTVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4.2ClH/c1-33-22-4-2-18-3-5-25(32)31-11-6-19(26(22)27(18)31)17-30-9-7-20(8-10-30)28-15-21-14-23-24(16-29-21)35-13-12-34-23;;/h2-5,14,16,19-20,28H,6-13,15,17H2,1H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 549.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68556261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).