1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C33H41ClFN5O4 — CID 176754052

About 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176754052) has the molecular formula C33H41ClFN5O4 and a molecular weight of 626.17 g/mol. Its IUPAC name is 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176754052
• Molecular Formula: C33H41ClFN5O4
• Molecular Weight: 626.17 g/mol
• Exact Mass: 625.28
• IUPAC Name: 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: COc1nc(-c2cc(O)cc(Cl)c2C2CC2)c(F)c2nc(OCC34CCCC3N(C)CCC4)nc(N3CCCC(C)(O)C3)c12
• InChI: InChI=1S/C33H41ClFN5O4/c1-32(42)10-5-14-40(17-32)29-25-28(37-31(38-29)44-18-33-11-4-7-23(33)39(2)13-6-12-33)26(35)27(36-30(25)43-3)21-15-20(41)16-22(34)24(21)19-8-9-19/h15-16,19,23,41-42H,4-14,17-18H2,1-3H3
• InChIKey: MYINMEQCJWCMGQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 104.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.17
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176754052) is 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is COc1nc(-c2cc(O)cc(Cl)c2C2CC2)c(F)c2nc(OCC34CCCC3N(C)CCC4)nc(N3CCCC(C)(O)C3)c12.

What is the InChIKey of 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is MYINMEQCJWCMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClFN5O4/c1-32(42)10-5-14-40(17-32)29-25-28(37-31(38-29)44-18-33-11-4-7-23(33)39(2)13-6-12-33)26(35)27(36-30(25)43-3)21-15-20(41)16-22(34)24(21)19-8-9-19/h15-16,19,23,41-42H,4-14,17-18H2,1-3H3.

What are the key properties of 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 626.17 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176754052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).