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

C25H29N7O3 — CID 655555

IUPAC3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12
InChIInChI=1S/C25H29N7O3/c1-16-7-5-8-17-15-18(23(33)26-20(16)17)21(22-27-28-29-32(22)25(2,3)4)30-10-12-31(13-11-30)24(34)19-9-6-14-35-19/h5-9,14-15,21H,10-13H2,1-4H3,(H,26,33)
InChIKeyDZOGFCPFTIZXOT-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.72
Rot. Bonds4

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

3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 655555) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID655555
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12
InChIInChI=1S/C25H29N7O3/c1-16-7-5-8-17-15-18(23(33)26-20(16)17)21(22-27-28-29-32(22)25(2,3)4)30-10-12-31(13-11-30)24(34)19-9-6-14-35-19/h5-9,14-15,21H,10-13H2,1-4H3,(H,26,33)
InChIKeyDZOGFCPFTIZXOT-UHFFFAOYSA-N
XLogP2.72
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-{(1-tert-Butyl-1H-tetrazol-5-yl)-[4-(furan-2-carbonyl)-piperazin-1-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 644766
3-{[Cyclohexyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-ethoxy-1H-quinolin-2-one
CID 645256
3-{[(1-Furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-phenethyl-amino]-methyl}-7-methoxy-1H-quinolin-2-one
CID 645429
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
Furan-2-yl-(4-{[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazin-1-yl)-methanone
CID 648836
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 655555) is 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is DZOGFCPFTIZXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-16-7-5-8-17-15-18(23(33)26-20(16)17)21(22-27-28-29-32(22)25(2,3)4)30-10-12-31(13-11-30)24(34)19-9-6-14-35-19/h5-9,14-15,21H,10-13H2,1-4H3,(H,26,33).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 475.55 g/mol, XLogP of 2.72, 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]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 655555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).