3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one

C27H33N7O2 — CID 1074286

IUPAC3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H33N7O2/c1-18-7-6-8-19-17-22(26(35)28-23(18)19)24(25-29-30-31-34(25)27(2,3)4)33-15-13-32(14-16-33)20-9-11-21(36-5)12-10-20/h6-12,17,24H,13-16H2,1-5H3,(H,28,35)/t24-/m1/s1
InChIKeyBMPJNLDNTVOBIO-XMMPIXPASA-N
MW487.61 g/mol
LogP3.50
Rot. Bonds5

About 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1074286) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID1074286
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H33N7O2/c1-18-7-6-8-19-17-22(26(35)28-23(18)19)24(25-29-30-31-34(25)27(2,3)4)33-15-13-32(14-16-33)20-9-11-21(36-5)12-10-20/h6-12,17,24H,13-16H2,1-5H3,(H,28,35)/t24-/m1/s1
InChIKeyBMPJNLDNTVOBIO-XMMPIXPASA-N
XLogP3.50
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3150237
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074366
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3150138
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158517
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 98099449
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074359
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1074265
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-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 1074286) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is COc1ccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1.
What is the InChIKey of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is BMPJNLDNTVOBIO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33N7O2/c1-18-7-6-8-19-17-22(26(35)28-23(18)19)24(25-29-30-31-34(25)27(2,3)4)33-15-13-32(14-16-33)20-9-11-21(36-5)12-10-20/h6-12,17,24H,13-16H2,1-5H3,(H,28,35)/t24-/m1/s1.
What are the key properties of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 487.61 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1074286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).