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

C26H36N6O3 — CID 645800

IUPACethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C26H36N6O3/c1-6-35-23(33)15-32-25(28-29-30-32)24(16(2)3)31(20-9-7-8-10-20)14-19-13-21-18(5)11-17(4)12-22(21)27-26(19)34/h11-13,16,20,24H,6-10,14-15H2,1-5H3,(H,27,34)
InChIKeyMQNVJFPUBRZDJQ-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.84
Rot. Bonds9

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

ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate (PubChem CID 645800) 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]-2-methylpropyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate
PubChem CID645800
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]-2-methylpropyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C26H36N6O3/c1-6-35-23(33)15-32-25(28-29-30-32)24(16(2)3)31(20-9-7-8-10-20)14-19-13-21-18(5)11-17(4)12-22(21)27-26(19)34/h11-13,16,20,24H,6-10,14-15H2,1-5H3,(H,27,34)
InChIKeyMQNVJFPUBRZDJQ-UHFFFAOYSA-N
XLogP3.84
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-2-methylpropyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate (CID 645800) is ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-methylpropyl]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]-2-methylpropyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(C(C)C)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]-2-methylpropyl]tetrazol-1-yl]acetate?
The InChIKey is MQNVJFPUBRZDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-6-35-23(33)15-32-25(28-29-30-32)24(16(2)3)31(20-9-7-8-10-20)14-19-13-21-18(5)11-17(4)12-22(21)27-26(19)34/h11-13,16,20,24H,6-10,14-15H2,1-5H3,(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]-2-methylpropyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[1-[cyclopentyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate has a molecular weight of 480.61 g/mol, XLogP of 3.84, 9 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]-2-methylpropyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 645800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).