4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

C30H35ClFN5O — CID 167563193

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCCc1c(Cl)cccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C30H35ClFN5O/c1-2-21-22(6-3-7-24(21)31)26-25(32)27-23(15-33-26)28(36-16-19-8-9-20(14-19)17-36)35-29(34-27)38-18-30-10-4-12-37(30)13-5-11-30/h3,6-7,15,19-20H,2,4-5,8-14,16-18H2,1H3
InChIKeyFNHQIDQODGHCAO-UHFFFAOYSA-N
MW536.10 g/mol
LogP6.29
Rot. Bonds6

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 167563193) has the molecular formula C30H35ClFN5O and a molecular weight of 536.10 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
PubChem CID167563193
Molecular FormulaC30H35ClFN5O
Molecular Weight536.10 g/mol
Exact Mass535.25
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCCc1c(Cl)cccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C30H35ClFN5O/c1-2-21-22(6-3-7-24(21)31)26-25(32)27-23(15-33-26)28(36-16-19-8-9-20(14-19)17-36)35-29(34-27)38-18-30-10-4-12-37(30)13-5-11-30/h3,6-7,15,19-20H,2,4-5,8-14,16-18H2,1H3
InChIKeyFNHQIDQODGHCAO-UHFFFAOYSA-N
XLogP6.29
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (CID 167563193) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is CCc1c(Cl)cccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The InChIKey is FNHQIDQODGHCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O/c1-2-21-22(6-3-7-24(21)31)26-25(32)27-23(15-33-26)28(36-16-19-8-9-20(14-19)17-36)35-29(34-27)38-18-30-10-4-12-37(30)13-5-11-30/h3,6-7,15,19-20H,2,4-5,8-14,16-18H2,1H3.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 536.10 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-ethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167563193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).