3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C27H38N6O3 — CID 124899601

IUPAC3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@H]1CCCO1
InChIInChI=1S/C27H38N6O3/c1-3-8-25(26-29-30-31-33(26)21-9-5-6-10-21)32(18-23-11-7-14-36-23)17-20-15-19-16-22(35-4-2)12-13-24(19)28-27(20)34/h12-13,15-16,21,23,25H,3-11,14,17-18H2,1-2H3,(H,28,34)/t23-,25-/m1/s1
InChIKeyPYCJKKTXNQRBOS-ILBGXUMGSA-N
MW494.64 g/mol
LogP4.55
Rot. Bonds11

About 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 124899601) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID124899601
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@H]1CCCO1
InChIInChI=1S/C27H38N6O3/c1-3-8-25(26-29-30-31-33(26)21-9-5-6-10-21)32(18-23-11-7-14-36-23)17-20-15-19-16-22(35-4-2)12-13-24(19)28-27(20)34/h12-13,15-16,21,23,25H,3-11,14,17-18H2,1-2H3,(H,28,34)/t23-,25-/m1/s1
InChIKeyPYCJKKTXNQRBOS-ILBGXUMGSA-N
XLogP4.55
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 124899542
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 124899650
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 124899717
3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3187813
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 40594763
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3203077
7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3201070
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 51625457
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464527
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199260
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204192
3-[[benzyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 51667813

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 124899601) is 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@H]1CCCO1.
What is the InChIKey of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is PYCJKKTXNQRBOS-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-3-8-25(26-29-30-31-33(26)21-9-5-6-10-21)32(18-23-11-7-14-36-23)17-20-15-19-16-22(35-4-2)12-13-24(19)28-27(20)34/h12-13,15-16,21,23,25H,3-11,14,17-18H2,1-2H3,(H,28,34)/t23-,25-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 494.64 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 124899601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).