3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C32H35N7O2 — CID 3192552

IUPAC3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(c3cc4ccc(C)c(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C32H35N7O2/c1-22-9-10-25-21-28(32(40)33-29(25)23(22)2)30(31-34-35-36-39(31)16-15-24-7-5-4-6-8-24)38-19-17-37(18-20-38)26-11-13-27(41-3)14-12-26/h4-14,21,30H,15-20H2,1-3H3,(H,33,40)
InChIKeyBYDAPSUFXQLENS-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.29
Rot. Bonds8

About 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3192552) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID3192552
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(c3cc4ccc(C)c(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C32H35N7O2/c1-22-9-10-25-21-28(32(40)33-29(25)23(22)2)30(31-34-35-36-39(31)16-15-24-7-5-4-6-8-24)38-19-17-37(18-20-38)26-11-13-27(41-3)14-12-26/h4-14,21,30H,15-20H2,1-3H3,(H,33,40)
InChIKeyBYDAPSUFXQLENS-UHFFFAOYSA-N
XLogP4.29
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.29
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-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 98099449
6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 98100892
3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470734
3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3195696
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145343
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182743
3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158218
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158184
3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158160
7-methoxy-3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 98099496
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 40614338

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 3192552) is 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is COc1ccc(N2CCN(C(c3cc4ccc(C)c(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is BYDAPSUFXQLENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-22-9-10-25-21-28(32(40)33-29(25)23(22)2)30(31-34-35-36-39(31)16-15-24-7-5-4-6-8-24)38-19-17-37(18-20-38)26-11-13-27(41-3)14-12-26/h4-14,21,30H,15-20H2,1-3H3,(H,33,40).
What are the key properties of 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 549.68 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3192552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).