3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

C27H38N6O — CID 40595197

IUPAC3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCCC4(CCCCC4)C3)cc2c1
InChIInChI=1S/C27H38N6O/c1-5-19-10-11-22-20(16-19)17-21(25(34)28-22)23(24-29-30-31-33(24)26(2,3)4)32-15-9-14-27(18-32)12-7-6-8-13-27/h10-11,16-17,23H,5-9,12-15,18H2,1-4H3,(H,28,34)/t23-/m1/s1
InChIKeyVMVXVSBVDRMYFX-HSZRJFAPSA-N
MW462.64 g/mol
LogP4.97
Rot. Bonds4

About 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 40595197) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID40595197
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC Name3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCCC4(CCCCC4)C3)cc2c1
InChIInChI=1S/C27H38N6O/c1-5-19-10-11-22-20(16-19)17-21(25(34)28-22)23(24-29-30-31-33(24)26(2,3)4)32-15-9-14-27(18-32)12-7-6-8-13-27/h10-11,16-17,23H,5-9,12-15,18H2,1-4H3,(H,28,34)/t23-/m1/s1
InChIKeyVMVXVSBVDRMYFX-HSZRJFAPSA-N
XLogP4.97
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-azaspiro[5.5]undecan-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182455
6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1157790
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074165
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074169
3-[(S)-2-azaspiro[5.5]undecan-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159908
3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150023
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606465
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3150036
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1074174
6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1157824
3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40595093
3-[(R)-(1-benzyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-ethyl-1H-quinolin-2-one
CID 1148307

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 40595197) is 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCCC4(CCCCC4)C3)cc2c1.
What is the InChIKey of 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is VMVXVSBVDRMYFX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H38N6O/c1-5-19-10-11-22-20(16-19)17-21(25(34)28-22)23(24-29-30-31-33(24)26(2,3)4)32-15-9-14-27(18-32)12-7-6-8-13-27/h10-11,16-17,23H,5-9,12-15,18H2,1-4H3,(H,28,34)/t23-/m1/s1.
What are the key properties of 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?
3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 462.64 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 40595197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).