3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C26H31N7O3 — CID 644766

IUPAC3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIInChI=1S/C26H31N7O3/c1-16-13-17(2)21-18(14-16)15-19(24(34)27-21)22(23-28-29-30-33(23)26(3,4)5)31-8-10-32(11-9-31)25(35)20-7-6-12-36-20/h6-7,12-15,22H,8-11H2,1-5H3,(H,27,34)
InChIKeyQPFUYWBAIYEUIE-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.03
Rot. Bonds4

About 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 644766) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID644766
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIInChI=1S/C26H31N7O3/c1-16-13-17(2)21-18(14-16)15-19(24(34)27-21)22(23-28-29-30-33(23)26(3,4)5)31-8-10-32(11-9-31)25(35)20-7-6-12-36-20/h6-7,12-15,22H,8-11H2,1-5H3,(H,27,34)
InChIKeyQPFUYWBAIYEUIE-UHFFFAOYSA-N
XLogP3.03
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-{[Cyclohexyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-ethoxy-1H-quinolin-2-one
CID 645256
3-[(1-tert-butyl-5-tetrazolyl)-[2-furanylmethyl(2-oxolanylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 645974
3-({[1-(1-Benzyl-1H-tetrazol-5-yl)-propyl]-furan-2-ylmethyl-amino}-methyl)-6-ethoxy-1H-quinolin-2-one
CID 646133
6-ethyl-3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-(phenylmethyl)amino]methyl]-1H-quinolin-2-one
CID 646225
3-[[[1-[1-(2-furanylmethyl)-5-tetrazolyl]-2-methylpropyl]-(2-oxolanylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 646349
6-Ethoxy-3-[(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-(3-methyl-piperidin-1-yl)-methyl]-1H-quinolin-2-one
CID 647948
3-({Furan-2-ylmethyl-[2-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649371
3-({Furan-2-ylmethyl-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649417
3-({[1-(1-Furan-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-phenethyl-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 650011
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 650199
Furan-2-yl-{4-[3-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-methanone
CID 650696
3-[({1-[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-butyl}-furan-2-ylmethyl-amino)-methyl]-7-methoxy-1H-quinolin-2-one
CID 650906

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 644766) is 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is QPFUYWBAIYEUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-16-13-17(2)21-18(14-16)15-19(24(34)27-21)22(23-28-29-30-33(23)26(3,4)5)31-8-10-32(11-9-31)25(35)20-7-6-12-36-20/h6-7,12-15,22H,8-11H2,1-5H3,(H,27,34).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 489.58 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 644766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).