benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate

C20H22N2O2 — CID 71135089

IUPACbenzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
SMILESNC1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC12
InChIInChI=1S/C20H22N2O2/c21-19-15-9-4-5-11-17(15)22(18-12-6-10-16(18)19)20(23)24-13-14-7-2-1-3-8-14/h1-5,7-9,11,16,18-19H,6,10,12-13,21H2
InChIKeyYVWAZNKHSSANRK-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.01
Rot. Bonds2

About benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate

benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate (PubChem CID 71135089) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate.

Molecular Properties

Compound Namebenzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
PubChem CID71135089
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Namebenzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
SMILESNC1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC12
InChIInChI=1S/C20H22N2O2/c21-19-15-9-4-5-11-17(15)22(18-12-6-10-16(18)19)20(23)24-13-14-7-2-1-3-8-14/h1-5,7-9,11,16,18-19H,6,10,12-13,21H2
InChIKeyYVWAZNKHSSANRK-UHFFFAOYSA-N
XLogP4.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid
CID 90148200
4-[cyclopropyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methyl-4-oxobutanoic acid
CID 71136472
benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 78031206
4-[cyclopropyl-[4-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136106
2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
CID 102106750
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128596
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid
CID 71142288
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741

Frequently Asked Questions

What is the IUPAC name of benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate?
The IUPAC name of benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate (CID 71135089) is benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate.
What is the SMILES notation for benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate?
The canonical SMILES for benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate is NC1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC12.
What is the InChIKey of benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate?
The InChIKey is YVWAZNKHSSANRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c21-19-15-9-4-5-11-17(15)22(18-12-6-10-16(18)19)20(23)24-13-14-7-2-1-3-8-14/h1-5,7-9,11,16,18-19H,6,10,12-13,21H2.
What are the key properties of benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate?
benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate is sourced from PubChem (CID 71135089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).