4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid

C25H28N6O5 — CID 68572211

IUPAC4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid
SMILESCCOC(=O)c1ncn2c1CCN(C1CCCC1)c1nc(Nc3ccc(C(=O)O)cc3OC)ncc1-2
InChIInChI=1S/C25H28N6O5/c1-3-36-24(34)21-18-10-11-30(16-6-4-5-7-16)22-19(31(18)14-27-21)13-26-25(29-22)28-17-9-8-15(23(32)33)12-20(17)35-2/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,32,33)(H,26,28,29)
InChIKeyGNERIBPXPMRKCK-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.59
Rot. Bonds7

About 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid

4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid (PubChem CID 68572211) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid
PubChem CID68572211
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid
SMILESCCOC(=O)c1ncn2c1CCN(C1CCCC1)c1nc(Nc3ccc(C(=O)O)cc3OC)ncc1-2
InChIInChI=1S/C25H28N6O5/c1-3-36-24(34)21-18-10-11-30(16-6-4-5-7-16)22-19(31(18)14-27-21)13-26-25(29-22)28-17-9-8-15(23(32)33)12-20(17)35-2/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,32,33)(H,26,28,29)
InChIKeyGNERIBPXPMRKCK-UHFFFAOYSA-N
XLogP3.59
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate
CID 87534645
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzohydrazide
CID 163410586
4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide
CID 89113168
N-cyclohexyl-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25004621
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide
CID 25004954
4-[[(7R)-8-cyclopentyl-5,7-diethyl-6,7-dihydropteridin-2-yl]amino]-3-methoxybenzoic acid
CID 58009762
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 42610856
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-methylbenzamide
CID 66940991
4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 68869005
4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid
CID 171637316
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
CID 25003203
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 58154042

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid (CID 68572211) is 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid is CCOC(=O)c1ncn2c1CCN(C1CCCC1)c1nc(Nc3ccc(C(=O)O)cc3OC)ncc1-2.
What is the InChIKey of 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid?
The InChIKey is GNERIBPXPMRKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-3-36-24(34)21-18-10-11-30(16-6-4-5-7-16)22-19(31(18)14-27-21)13-26-25(29-22)28-17-9-8-15(23(32)33)12-20(17)35-2/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,32,33)(H,26,28,29).
What are the key properties of 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid?
4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid has a molecular weight of 492.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid is sourced from PubChem (CID 68572211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).