9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C29H30N4O2 — CID 171966247

IUPAC9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCN(C)c1ncc(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C29H30N4O2/c1-32(2)28-30-16-20(17-31-28)19-14-21-8-7-9-22(15-19)33(21)29(34)35-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-14,16-17,21-22,27H,7-9,15,18H2,1-2H3
InChIKeyRLPSXAZYAWOWMG-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.50
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171966247) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171966247
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCN(C)c1ncc(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C29H30N4O2/c1-32(2)28-30-16-20(17-31-28)19-14-21-8-7-9-22(15-19)33(21)29(34)35-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-14,16-17,21-22,27H,7-9,15,18H2,1-2H3
InChIKeyRLPSXAZYAWOWMG-UHFFFAOYSA-N
XLogP5.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

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-quinoxalin-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965761
9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965757
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-(4-phenylmethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965179
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-(6-methoxynaphthalen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965314
9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965228
9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966265

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171966247) is 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CN(C)c1ncc(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is RLPSXAZYAWOWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-32(2)28-30-16-20(17-31-28)19-14-21-8-7-9-22(15-19)33(21)29(34)35-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-14,16-17,21-22,27H,7-9,15,18H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171966247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).