ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate

C26H36N6O3 — CID 652380

IUPACethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
SMILESCCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C26H36N6O3/c1-5-9-23(25-28-29-30-32(25)16-24(33)35-6-2)31(20-10-7-8-11-20)15-19-14-21-18(4)12-17(3)13-22(21)27-26(19)34/h12-14,20,23H,5-11,15-16H2,1-4H3,(H,27,34)
InChIKeyCTNXYCIANBIMDK-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.98
Rot. Bonds10

About ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate

ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate (PubChem CID 652380) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
PubChem CID652380
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Nameethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
SMILESCCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C26H36N6O3/c1-5-9-23(25-28-29-30-32(25)16-24(33)35-6-2)31(20-10-7-8-11-20)15-19-14-21-18(4)12-17(3)13-22(21)27-26(19)34/h12-14,20,23H,5-11,15-16H2,1-4H3,(H,27,34)
InChIKeyCTNXYCIANBIMDK-UHFFFAOYSA-N
XLogP3.98
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-{1-[Cyclopentyl-(5,7-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amino]-2-methyl-propyl}-tetrazol-1-yl)-acetic acid ethyl ester
CID 645800
3-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 645858
3-{[(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 645885
3-[(1-Cyclopentyl-1H-tetrazol-5-yl)-morpholin-4-yl-methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646526
3-{[(1-Benzyl-1H-tetrazol-5-ylmethyl)-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 648352
6-Ethyl-3-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(4-phenyl-piperazin-1-yl)-methyl]-1H-quinolin-2-one
CID 649350
3-{Azepan-1-yl-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-6-methyl-1H-quinolin-2-one
CID 649785
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(7,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-yl)-methyl]-piperidine-4-carboxylic acid ethyl ester
CID 649898
3-{[(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-7-methyl-1H-quinolin-2-one
CID 650094
5,8-Dimethyl-3-({(2-morpholin-4-yl-ethyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-amino}-methyl)-1H-quinolin-2-one
CID 652115
3-{Azepan-1-yl-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 652329
3-{(3,4-Dihydro-2H-quinolin-1-yl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-6,7-dimethyl-1H-quinolin-2-one
CID 653146

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate (CID 652380) is ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate is CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1.
What is the InChIKey of ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate?
The InChIKey is CTNXYCIANBIMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-5-9-23(25-28-29-30-32(25)16-24(33)35-6-2)31(20-10-7-8-11-20)15-19-14-21-18(4)12-17(3)13-22(21)27-26(19)34/h12-14,20,23H,5-11,15-16H2,1-4H3,(H,27,34).
What are the key properties of ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate has a molecular weight of 480.61 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 652380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).