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

C30H41N3O3 — CID 134444539

IUPACethyl 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
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1C1C[C@H]2CC[C@H](C)[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C30H41N3O3/c1-3-36-30(35)28-31-26-11-7-6-10-25(26)29(34)33(28)24-17-22-13-12-19(2)27(18-24)32(22)23-15-20-8-4-5-9-21(14-20)16-23/h6-7,10-11,19-24,27H,3-5,8-9,12-18H2,1-2H3/t19-,20-,21+,22+,23?,24?,27+/m0/s1
InChIKeyWGVOAKJDCLZSAI-NIVONGMPSA-N
MW491.68 g/mol
LogP5.74
Rot. Bonds4

About 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

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 (PubChem CID 134444539) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID134444539
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Nameethyl 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
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1C1C[C@H]2CC[C@H](C)[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C30H41N3O3/c1-3-36-30(35)28-31-26-11-7-6-10-25(26)29(34)33(28)24-17-22-13-12-19(2)27(18-24)32(22)23-15-20-8-4-5-9-21(14-20)16-23/h6-7,10-11,19-24,27H,3-5,8-9,12-18H2,1-2H3/t19-,20-,21+,22+,23?,24?,27+/m0/s1
InChIKeyWGVOAKJDCLZSAI-NIVONGMPSA-N
XLogP5.74
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1nc2ccccc2c(=O)n1C1C[C@H]2CC[C@H](C)[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.
What is the InChIKey of 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?
The InChIKey is WGVOAKJDCLZSAI-NIVONGMPSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-3-36-30(35)28-31-26-11-7-6-10-25(26)29(34)33(28)24-17-22-13-12-19(2)27(18-24)32(22)23-15-20-8-4-5-9-21(14-20)16-23/h6-7,10-11,19-24,27H,3-5,8-9,12-18H2,1-2H3/t19-,20-,21+,22+,23?,24?,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.68 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134444539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).