cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H38N2O9 — CID 171670659

IUPACcis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOc1cc2c(cc1CN[C@@H]1CCC[C@H]1Cc1cc(C)no1)CCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N2O2.C6H8O7/c1-3-25-22-13-17-7-4-6-16(17)11-19(22)14-23-21-9-5-8-18(21)12-20-10-15(2)24-26-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,13,18,21,23H,3-9,12,14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,21+;/m0./s1
InChIKeyNDDQDLQUCYDRDY-OZYANKIXSA-N
MW546.62 g/mol
LogP3.12
Rot. Bonds12

About cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670659) has the molecular formula C28H38N2O9 and a molecular weight of 546.62 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670659
Molecular FormulaC28H38N2O9
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC Namecis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOc1cc2c(cc1CN[C@@H]1CCC[C@H]1Cc1cc(C)no1)CCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N2O2.C6H8O7/c1-3-25-22-13-17-7-4-6-16(17)11-19(22)14-23-21-9-5-8-18(21)12-20-10-15(2)24-26-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,13,18,21,23H,3-9,12,14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,21+;/m0./s1
InChIKeyNDDQDLQUCYDRDY-OZYANKIXSA-N
XLogP3.12
TPSA179.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

cis-(1R,2S)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine
CID 92554085
cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670649
cis-(1R,2S)-N-[(4-ethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine
CID 92593850
(3S,4S)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 127021267
2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine
CID 171670665
cis-(1R,2S)-N-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine
CID 46967486
2-ethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine
CID 115717519
cis-(1R,2S)-N-[(4-chloro-3-fluorophenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670636
5-[[(2-ethylcyclohexyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103246776
2-cyclopropyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]propanoic acid
CID 114999018
1-(2,3-dimethylcyclohexyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 49120592
N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 133266460

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670659) is cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOc1cc2c(cc1CN[C@@H]1CCC[C@H]1Cc1cc(C)no1)CCC2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NDDQDLQUCYDRDY-OZYANKIXSA-N. The full InChI is InChI=1S/C22H30N2O2.C6H8O7/c1-3-25-22-13-17-7-4-6-16(17)11-19(22)14-23-21-9-5-8-18(21)12-20-10-15(2)24-26-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,13,18,21,23H,3-9,12,14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,21+;/m0./s1.
What are the key properties of cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 546.62 g/mol, XLogP of 3.12, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).