ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate

C29H41N3O3 — CID 144657506

IUPACethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1C1CC2CCCC(C1)N2C1CC(CC)CC(CC)C1
InChIInChI=1S/C29H41N3O3/c1-4-19-14-20(5-2)16-23(15-19)31-21-10-9-11-22(31)18-24(17-21)32-27(29(34)35-6-3)30-26-13-8-7-12-25(26)28(32)33/h7-8,12-13,19-24H,4-6,9-11,14-18H2,1-3H3
InChIKeyBBOCNIGIKRFZML-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.74
Rot. Bonds6

About ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate

ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate (PubChem CID 144657506) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate
PubChem CID144657506
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Nameethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1C1CC2CCCC(C1)N2C1CC(CC)CC(CC)C1
InChIInChI=1S/C29H41N3O3/c1-4-19-14-20(5-2)16-23(15-19)31-21-10-9-11-22(31)18-24(17-21)32-27(29(34)35-6-3)30-26-13-8-7-12-25(26)28(32)33/h7-8,12-13,19-24H,4-6,9-11,14-18H2,1-3H3
InChIKeyBBOCNIGIKRFZML-UHFFFAOYSA-N
XLogP5.74
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[(1R,5R,6S)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate
CID 134444539
ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528
sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
CID 157395332
ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250839
ethyl 4-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250841
(4E)-4-ethoxyimino-4-[4-[(1R,5S)-9-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 118097847
2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
CID 144657442
(4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 172956015
ethyl 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264732
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264723
ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 123542648

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate?
The IUPAC name of ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate (CID 144657506) is ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate.
What is the SMILES notation for ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate?
The canonical SMILES for ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate is CCOC(=O)c1nc2ccccc2c(=O)n1C1CC2CCCC(C1)N2C1CC(CC)CC(CC)C1.
What is the InChIKey of ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate?
The InChIKey is BBOCNIGIKRFZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-4-19-14-20(5-2)16-23(15-19)31-21-10-9-11-22(31)18-24(17-21)32-27(29(34)35-6-3)30-26-13-8-7-12-25(26)28(32)33/h7-8,12-13,19-24H,4-6,9-11,14-18H2,1-3H3.
What are the key properties of ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate?
ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate has a molecular weight of 479.67 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate is sourced from PubChem (CID 144657506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).