9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C29H26N4O3 — CID 171965821

IUPAC9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc2ncc(C3=CC4COCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cn2n1
InChIInChI=1S/C29H26N4O3/c1-18-10-28-30-13-20(14-32(28)31-18)19-11-21-15-35-16-22(12-19)33(21)29(34)36-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-11,13-14,21-22,27H,12,15-17H2,1H3
InChIKeyVELDEFSWUQDYDR-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.84
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965821) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171965821
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc2ncc(C3=CC4COCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cn2n1
InChIInChI=1S/C29H26N4O3/c1-18-10-28-30-13-20(14-32(28)31-18)19-11-21-15-35-16-22(12-19)33(21)29(34)36-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-11,13-14,21-22,27H,12,15-17H2,1H3
InChIKeyVELDEFSWUQDYDR-UHFFFAOYSA-N
XLogP4.84
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965917
9H-fluoren-9-ylmethyl 7-(6-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966875
9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966895
9H-fluoren-9-ylmethyl 7-imidazo[1,2-a]pyridin-7-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965852
9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966251
9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966340
9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966986
9H-fluoren-9-ylmethyl 7-(2-chloro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966879
9H-fluoren-9-ylmethyl 7-[3-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966510
9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965438
9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965794
9H-fluoren-9-ylmethyl 7-(2-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966874

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965821) is 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1cc2ncc(C3=CC4COCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cn2n1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is VELDEFSWUQDYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-18-10-28-30-13-20(14-32(28)31-18)19-11-21-15-35-16-22(12-19)33(21)29(34)36-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-11,13-14,21-22,27H,12,15-17H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).