9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C32H28N2O3 — CID 171941905

IUPAC9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1ccc2cnccc2c1)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H28N2O3/c35-31(21-9-10-22-18-33-14-13-20(22)15-21)23-16-24-11-12-25(17-23)34(24)32(36)37-19-30-28-7-3-1-5-26(28)27-6-2-4-8-29(27)30/h1-10,13-15,18,23-25,30H,11-12,16-17,19H2
InChIKeyUEQZPPUNAIWDNT-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.61
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171941905) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171941905
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1ccc2cnccc2c1)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H28N2O3/c35-31(21-9-10-22-18-33-14-13-20(22)15-21)23-16-24-11-12-25(17-23)34(24)32(36)37-19-30-28-7-3-1-5-26(28)27-6-2-4-8-29(27)30/h1-10,13-15,18,23-25,30H,11-12,16-17,19H2
InChIKeyUEQZPPUNAIWDNT-UHFFFAOYSA-N
XLogP6.61
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942235
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950703
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945117
9H-fluoren-9-ylmethyl 3-(3-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946536
9H-fluoren-9-ylmethyl 3-(imidazo[1,2-a]pyridine-7-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945713
9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941759
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947058
9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949587
9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945849
9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948163

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171941905) is 9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(c1ccc2cnccc2c1)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UEQZPPUNAIWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c35-31(21-9-10-22-18-33-14-13-20(22)15-21)23-16-24-11-12-25(17-23)34(24)32(36)37-19-30-28-7-3-1-5-26(28)27-6-2-4-8-29(27)30/h1-10,13-15,18,23-25,30H,11-12,16-17,19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 6.61, 4 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-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171941905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).