3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

C26H31N7O — CID 1145616

IUPAC3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCN1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C26H31N7O/c1-4-31-10-12-32(13-11-31)24(25-28-29-30-33(25)17-20-8-6-5-7-9-20)22-16-21-15-18(2)14-19(3)23(21)27-26(22)34/h5-9,14-16,24H,4,10-13,17H2,1-3H3,(H,27,34)/t24-/m1/s1
InChIKeyAIROIYAWDGZBFN-XMMPIXPASA-N
MW457.58 g/mol
LogP2.91
Rot. Bonds6

About 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 1145616) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID1145616
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCN1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C26H31N7O/c1-4-31-10-12-32(13-11-31)24(25-28-29-30-33(25)17-20-8-6-5-7-9-20)22-16-21-15-18(2)14-19(3)23(21)27-26(22)34/h5-9,14-16,24H,4,10-13,17H2,1-3H3,(H,27,34)/t24-/m1/s1
InChIKeyAIROIYAWDGZBFN-XMMPIXPASA-N
XLogP2.91
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145628
3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145614
3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145146
3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175408
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158806
3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158160
6,8-dimethyl-3-[[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one
CID 3213484
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182735
8-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161395
6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one
CID 1454857
3-[(R)-(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145152
3-[(4-ethylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3330271

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 1145616) is 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is CCN1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is AIROIYAWDGZBFN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N7O/c1-4-31-10-12-32(13-11-31)24(25-28-29-30-33(25)17-20-8-6-5-7-9-20)22-16-21-15-18(2)14-19(3)23(21)27-26(22)34/h5-9,14-16,24H,4,10-13,17H2,1-3H3,(H,27,34)/t24-/m1/s1.
What are the key properties of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 457.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1145616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).