1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione

C35H36ClFN6O3 — CID 170967403

IUPAC1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2
InChIInChI=1S/C35H36ClFN6O3/c1-21(44)16-28(45)43-23-10-11-24(43)19-41(18-23)33-26-17-38-31(25-8-2-6-22-7-3-9-27(36)29(22)25)30(37)32(26)39-34(40-33)46-20-35-12-4-14-42(35)15-5-13-35/h2-3,6-9,17,23-24H,4-5,10-16,18-20H2,1H3
InChIKeyKELAGNYGPIFQFJ-UHFFFAOYSA-N
MW643.16 g/mol
LogP5.80
Rot. Bonds7

About 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione

1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione (PubChem CID 170967403) has the molecular formula C35H36ClFN6O3 and a molecular weight of 643.16 g/mol. Its IUPAC name is 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione
PubChem CID170967403
Molecular FormulaC35H36ClFN6O3
Molecular Weight643.16 g/mol
Exact Mass642.25
IUPAC Name1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2
InChIInChI=1S/C35H36ClFN6O3/c1-21(44)16-28(45)43-23-10-11-24(43)19-41(18-23)33-26-17-38-31(25-8-2-6-22-7-3-9-27(36)29(22)25)30(37)32(26)39-34(40-33)46-20-35-12-4-14-42(35)15-5-13-35/h2-3,6-9,17,23-24H,4-5,10-16,18-20H2,1H3
InChIKeyKELAGNYGPIFQFJ-UHFFFAOYSA-N
XLogP5.80
TPSA91.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.16
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione?
The IUPAC name of 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione (CID 170967403) is 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione.
What is the SMILES notation for 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione?
The canonical SMILES for 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione is CC(=O)CC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2.
What is the InChIKey of 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione?
The InChIKey is KELAGNYGPIFQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClFN6O3/c1-21(44)16-28(45)43-23-10-11-24(43)19-41(18-23)33-26-17-38-31(25-8-2-6-22-7-3-9-27(36)29(22)25)30(37)32(26)39-34(40-33)46-20-35-12-4-14-42(35)15-5-13-35/h2-3,6-9,17,23-24H,4-5,10-16,18-20H2,1H3.
What are the key properties of 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione?
1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione has a molecular weight of 643.16 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butane-1,3-dione is sourced from PubChem (CID 170967403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).