5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride

C24H27Cl2N5O3 — CID 44529418

About 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride

5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride (PubChem CID 44529418) has the molecular formula C24H27Cl2N5O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride.

Molecular Properties

• Compound Name: 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride
• PubChem CID: 44529418
• Molecular Formula: C24H27Cl2N5O3
• Molecular Weight: 504.42 g/mol
• Exact Mass: 503.15
• IUPAC Name: 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride
• SMILES: Cl.O=c1ccc2ncc(Cl)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
• InChI: InChI=1S/C24H26ClN5O3.ClH/c25-18-11-28-19-1-2-22(31)30-14-15(23(18)24(19)30)13-29-5-3-16(4-6-29)26-10-17-9-20-21(12-27-17)33-8-7-32-20;/h1-2,9,11-12,15-16,26H,3-8,10,13-14H2;1H
• InChIKey: YIAFOEQMNMPFFW-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride?

The IUPAC name of 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride (CID 44529418) is 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride.

What is the SMILES notation for 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride?

The canonical SMILES for 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride is Cl.O=c1ccc2ncc(Cl)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1.

What is the InChIKey of 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride?

The InChIKey is YIAFOEQMNMPFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3.ClH/c25-18-11-28-19-1-2-22(31)30-14-15(23(18)24(19)30)13-29-5-3-16(4-6-29)26-10-17-9-20-21(12-27-17)33-8-7-32-20;/h1-2,9,11-12,15-16,26H,3-8,10,13-14H2;1H.

What are the key properties of 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride?

5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride has a molecular weight of 504.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride is sourced from PubChem (CID 44529418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).