3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

C28H33N7O3 — CID 28606762

IUPAC3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C28H33N7O3/c1-18-5-7-20-15-21(27(36)29-22(20)13-18)25(26-30-31-32-35(26)28(2,3)4)34-11-9-33(10-12-34)16-19-6-8-23-24(14-19)38-17-37-23/h5-8,13-15,25H,9-12,16-17H2,1-4H3,(H,29,36)/t25-/m0/s1
InChIKeyXGUVNBZURVFZIC-VWLOTQADSA-N
MW515.62 g/mol
LogP3.21
Rot. Bonds5

About 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 28606762) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
PubChem CID28606762
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C28H33N7O3/c1-18-5-7-20-15-21(27(36)29-22(20)13-18)25(26-30-31-32-35(26)28(2,3)4)34-11-9-33(10-12-34)16-19-6-8-23-24(14-19)38-17-37-23/h5-8,13-15,25H,9-12,16-17H2,1-4H3,(H,29,36)/t25-/m0/s1
InChIKeyXGUVNBZURVFZIC-VWLOTQADSA-N
XLogP3.21
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606758
7-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187920
7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6555714
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1147699
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148558
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1173540
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209101
3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149930
7-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1158024
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1470838
3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199241
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 28607465

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (CID 28606762) is 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is XGUVNBZURVFZIC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-18-5-7-20-15-21(27(36)29-22(20)13-18)25(26-30-31-32-35(26)28(2,3)4)34-11-9-33(10-12-34)16-19-6-8-23-24(14-19)38-17-37-23/h5-8,13-15,25H,9-12,16-17H2,1-4H3,(H,29,36)/t25-/m0/s1.
What are the key properties of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 515.62 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28606762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).