(1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol

C31H30ClF2N5O3 — CID 170714976

About (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol

(1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 170714976) has the molecular formula C31H30ClF2N5O3 and a molecular weight of 594.06 g/mol. Its IUPAC name is (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

• Compound Name: (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
• PubChem CID: 170714976
• Molecular Formula: C31H30ClF2N5O3
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.20
• IUPAC Name: (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
• SMILES: Oc1cc(-c2ncc3c(N4C[C@@H]5C[C@H](O)[C@@H]5C4)nc(OC[C@@]45CCCN4CC(F)C5)nc3c2F)c2c(Cl)cccc2c1
• InChI: InChI=1S/C31H30ClF2N5O3/c32-23-4-1-3-16-7-19(40)9-20(25(16)23)27-26(34)28-21(11-35-27)29(38-12-17-8-24(41)22(17)14-38)37-30(36-28)42-15-31-5-2-6-39(31)13-18(33)10-31/h1,3-4,7,9,11,17-18,22,24,40-41H,2,5-6,8,10,12-15H2/t17-,18?,22+,24-,31-/m0/s1
• InChIKey: AJZHBXGYRSLKDQ-MXEQSCTISA-N
• XLogP: 5.12
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?

The IUPAC name of (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 170714976) is (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol.

What is the SMILES notation for (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?

The canonical SMILES for (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol is Oc1cc(-c2ncc3c(N4C[C@@H]5C[C@H](O)[C@@H]5C4)nc(OC[C@@]45CCCN4CC(F)C5)nc3c2F)c2c(Cl)cccc2c1.

What is the InChIKey of (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?

The InChIKey is AJZHBXGYRSLKDQ-MXEQSCTISA-N. The full InChI is InChI=1S/C31H30ClF2N5O3/c32-23-4-1-3-16-7-19(40)9-20(25(16)23)27-26(34)28-21(11-35-27)29(38-12-17-8-24(41)22(17)14-38)37-30(36-28)42-15-31-5-2-6-39(31)13-18(33)10-31/h1,3-4,7,9,11,17-18,22,24,40-41H,2,5-6,8,10,12-15H2/t17-,18?,22+,24-,31-/m0/s1.

What are the key properties of (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?

(1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 594.06 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 170714976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).