3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one

C26H30N8O3 — CID 28606716

IUPAC3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N8O3/c1-17-5-6-18-16-21(25(35)27-22(18)15-17)23(24-28-29-30-33(24)26(2,3)4)32-13-11-31(12-14-32)19-7-9-20(10-8-19)34(36)37/h5-10,15-16,23H,11-14H2,1-4H3,(H,27,35)/t23-/m1/s1
InChIKeyGJAYTQNASIXLNT-HSZRJFAPSA-N
MW502.58 g/mol
LogP3.40
Rot. Bonds5

About 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 28606716) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID28606716
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N8O3/c1-17-5-6-18-16-21(25(35)27-22(18)15-17)23(24-28-29-30-33(24)26(2,3)4)32-13-11-31(12-14-32)19-7-9-20(10-8-19)34(36)37/h5-10,15-16,23H,11-14H2,1-4H3,(H,27,35)/t23-/m1/s1
InChIKeyGJAYTQNASIXLNT-HSZRJFAPSA-N
XLogP3.40
TPSA126.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 28606720
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3150138
3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3182679
3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182451
3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606687
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074444
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373734
7-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1158024
7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187918
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1173540
3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3187003

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 28606716) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is GJAYTQNASIXLNT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-17-5-6-18-16-21(25(35)27-22(18)15-17)23(24-28-29-30-33(24)26(2,3)4)32-13-11-31(12-14-32)19-7-9-20(10-8-19)34(36)37/h5-10,15-16,23H,11-14H2,1-4H3,(H,27,35)/t23-/m1/s1.
What are the key properties of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 502.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28606716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).