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

C24H26ClN5O4 — CID 23633687

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

5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23633687) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 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]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

• Compound Name: 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
• PubChem CID: 23633687
• Molecular Formula: C24H26ClN5O4
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.17
• IUPAC Name: 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
• SMILES: O=c1ccc2ncc(Cl)c3c2n1CC3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
• InChI: InChI=1S/C24H26ClN5O4/c25-17-11-28-18-1-2-21(31)30-14-24(32,22(17)23(18)30)13-29-5-3-15(4-6-29)26-10-16-9-19-20(12-27-16)34-8-7-33-19/h1-2,9,11-12,15,26,32H,3-8,10,13-14H2
• InChIKey: GKPXNVQECDEJTD-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.96
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?

The IUPAC name of 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23633687) is 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

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]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?

The canonical SMILES for 5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1ccc2ncc(Cl)c3c2n1CC3(O)CN1CCC(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]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?

The InChIKey is GKPXNVQECDEJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c25-17-11-28-18-1-2-21(31)30-14-24(32,22(17)23(18)30)13-29-5-3-15(4-6-29)26-10-16-9-19-20(12-27-16)34-8-7-33-19/h1-2,9,11-12,15,26,32H,3-8,10,13-14H2.

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]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?

5-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 483.96 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 23633687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).