9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H30N2O4 — CID 171943690

IUPAC9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cnc(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C30H30N2O4/c1-18-11-19(2)28(31-14-18)29(33)20-12-21-15-35-16-22(13-20)32(21)30(34)36-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-11,14,20-22,27H,12-13,15-17H2,1-2H3
InChIKeyDKXZSKNANZFPSW-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.31
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171943690) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171943690
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cnc(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C30H30N2O4/c1-18-11-19(2)28(31-14-18)29(33)20-12-21-15-35-16-22(13-20)32(21)30(34)36-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-11,14,20-22,27H,12-13,15-17H2,1-2H3
InChIKeyDKXZSKNANZFPSW-UHFFFAOYSA-N
XLogP5.31
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950327
9H-fluoren-9-ylmethyl 7-(4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950842
9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947077
9H-fluoren-9-ylmethyl 7-(2-methylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950401
9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937499
9-O-(9H-fluoren-9-ylmethyl) 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936324
9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940716
9H-fluoren-9-ylmethyl 7-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938881
9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946305
9H-fluoren-9-ylmethyl 7-[2-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946505
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938085
9H-fluoren-9-ylmethyl 3-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950703

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171943690) is 9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cnc(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DKXZSKNANZFPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-18-11-19(2)28(31-14-18)29(33)20-12-21-15-35-16-22(13-20)32(21)30(34)36-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-11,14,20-22,27H,12-13,15-17H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.31, 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 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171943690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).