9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C31H29N3O2 — CID 171965757

IUPAC9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCn1ncc2ccc(C3=CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C31H29N3O2/c1-33-30-17-20(13-14-21(30)18-32-33)22-15-23-7-6-8-24(16-22)34(23)31(35)36-19-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-15,17-18,23-24,29H,6-8,16,19H2,1H3
InChIKeyLUVVPEBRSADFJN-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.53
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171965757) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171965757
Molecular FormulaC31H29N3O2
Molecular Weight475.59 g/mol
Exact Mass475.23
IUPAC Name9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCn1ncc2ccc(C3=CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C31H29N3O2/c1-33-30-17-20(13-14-21(30)18-32-33)22-15-23-7-6-8-24(16-22)34(23)31(35)36-19-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-15,17-18,23-24,29H,6-8,16,19H2,1H3
InChIKeyLUVVPEBRSADFJN-UHFFFAOYSA-N
XLogP6.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(6-methoxynaphthalen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965314
9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966915
9H-fluoren-9-ylmethyl 3-(3,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966442
9H-fluoren-9-ylmethyl 3-(2-chloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966919
9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966247
9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965709
9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965474
9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966076
9H-fluoren-9-ylmethyl 3-(3-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966423
9H-fluoren-9-ylmethyl 3-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965727
9H-fluoren-9-ylmethyl 3-quinoxalin-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965761
9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966795

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171965757) is 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is Cn1ncc2ccc(C3=CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is LUVVPEBRSADFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2/c1-33-30-17-20(13-14-21(30)18-32-33)22-15-23-7-6-8-24(16-22)34(23)31(35)36-19-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-15,17-18,23-24,29H,6-8,16,19H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171965757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).