3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one

C27H39N7O3 — CID 51625457

IUPAC3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C27H39N7O3/c1-3-25(26-29-30-31-34(26)22-7-5-6-8-22)33(12-11-32-13-15-36-16-14-32)19-21-17-20-18-23(37-4-2)9-10-24(20)28-27(21)35/h9-10,17-18,22,25H,3-8,11-16,19H2,1-2H3,(H,28,35)/t25-/m1/s1
InChIKeyAKKVFVLKHDYIMN-RUZDIDTESA-N
MW509.66 g/mol
LogP3.31
Rot. Bonds11

About 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 51625457) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID51625457
Molecular FormulaC27H39N7O3
Molecular Weight509.66 g/mol
Exact Mass509.31
IUPAC Name3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C27H39N7O3/c1-3-25(26-29-30-31-34(26)22-7-5-6-8-22)33(12-11-32-13-15-36-16-14-32)19-21-17-20-18-23(37-4-2)9-10-24(20)28-27(21)35/h9-10,17-18,22,25H,3-8,11-16,19H2,1-2H3,(H,28,35)/t25-/m1/s1
InChIKeyAKKVFVLKHDYIMN-RUZDIDTESA-N
XLogP3.31
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[(1-cyclopentyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171711
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 124899601
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204658
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 124899650
3-[(R)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-ethoxy-1H-quinolin-2-one
CID 1145765
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199433
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199395
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204383
3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464658
3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204427
3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 1138164
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-fluorophenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199175

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 51625457) is 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1.
What is the InChIKey of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is AKKVFVLKHDYIMN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H39N7O3/c1-3-25(26-29-30-31-34(26)22-7-5-6-8-22)33(12-11-32-13-15-36-16-14-32)19-21-17-20-18-23(37-4-2)9-10-24(20)28-27(21)35/h9-10,17-18,22,25H,3-8,11-16,19H2,1-2H3,(H,28,35)/t25-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 509.66 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 51625457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).