5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C39H49FN8O4 — CID 164798964

IUPAC5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCc1c(F)ccc2cc(OCOC)cc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCCn5nc(C(=O)N(C)C)cc5C4)C3)c12
InChIInChI=1S/C39H49FN8O4/c1-5-29-31(40)10-9-26-19-28(52-25-50-4)21-34(35(26)29)45-18-11-30-33(23-45)41-38(51-24-39-12-6-15-47(39)16-7-13-39)42-36(30)46-14-8-17-48-27(22-46)20-32(43-48)37(49)44(2)3/h9-10,19-21H,5-8,11-18,22-25H2,1-4H3
InChIKeyXHMLIRVZUUXIDB-UHFFFAOYSA-N
MW712.87 g/mol
LogP5.19
Rot. Bonds10

About 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 164798964) has the molecular formula C39H49FN8O4 and a molecular weight of 712.87 g/mol. Its IUPAC name is 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID164798964
Molecular FormulaC39H49FN8O4
Molecular Weight712.87 g/mol
Exact Mass712.39
IUPAC Name5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCc1c(F)ccc2cc(OCOC)cc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCCn5nc(C(=O)N(C)C)cc5C4)C3)c12
InChIInChI=1S/C39H49FN8O4/c1-5-29-31(40)10-9-26-19-28(52-25-50-4)21-34(35(26)29)45-18-11-30-33(23-45)41-38(51-24-39-12-6-15-47(39)16-7-13-39)42-36(30)46-14-8-17-48-27(22-46)20-32(43-48)37(49)44(2)3/h9-10,19-21H,5-8,11-18,22-25H2,1-4H3
InChIKeyXHMLIRVZUUXIDB-UHFFFAOYSA-N
XLogP5.19
TPSA101.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.87
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 164798964) is 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCc1c(F)ccc2cc(OCOC)cc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCCn5nc(C(=O)N(C)C)cc5C4)C3)c12.
What is the InChIKey of 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is XHMLIRVZUUXIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN8O4/c1-5-29-31(40)10-9-26-19-28(52-25-50-4)21-34(35(26)29)45-18-11-30-33(23-45)41-38(51-24-39-12-6-15-47(39)16-7-13-39)42-36(30)46-14-8-17-48-27(22-46)20-32(43-48)37(49)44(2)3/h9-10,19-21H,5-8,11-18,22-25H2,1-4H3.
What are the key properties of 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 712.87 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 164798964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).