1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

C29H35ClN6O2 — CID 163222844

About 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 163222844) has the molecular formula C29H35ClN6O2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 163222844
• Molecular Formula: C29H35ClN6O2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.25
• IUPAC Name: 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CC(Oc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CCN(c1cc(O)c(Cl)c3ccccc13)C2)[C@@H]1CCCN1
• InChI: InChI=1S/C29H35ClN6O2/c1-17(23-7-4-11-31-23)38-29-33-24-16-35(25-13-26(37)27(30)21-6-3-2-5-20(21)25)12-10-22(24)28(34-29)36-14-18-8-9-19(15-36)32-18/h2-3,5-6,13,17-19,23,31-32,37H,4,7-12,14-16H2,1H3/t17?,18-,19+,23-/m0/s1
• InChIKey: RUFAIHNLBJTBMC-PRCIMEDXSA-N
• XLogP: 4.01
• TPSA: 85.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (CID 163222844) is 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is CC(Oc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CCN(c1cc(O)c(Cl)c3ccccc13)C2)[C@@H]1CCCN1.

What is the InChIKey of 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is RUFAIHNLBJTBMC-PRCIMEDXSA-N. The full InChI is InChI=1S/C29H35ClN6O2/c1-17(23-7-4-11-31-23)38-29-33-24-16-35(25-13-26(37)27(30)21-6-3-2-5-20(21)25)12-10-22(24)28(34-29)36-14-18-8-9-19(15-36)32-18/h2-3,5-6,13,17-19,23,31-32,37H,4,7-12,14-16H2,1H3/t17?,18-,19+,23-/m0/s1.

What are the key properties of 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 535.09 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[1-[(2S)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 163222844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).