3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

C25H32N6O2 — CID 3203469

IUPAC3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C25H32N6O2/c1-6-8-22(23-27-28-29-31(23)25(3,4)5)30(16-20-9-7-12-33-20)15-19-14-18-11-10-17(2)13-21(18)26-24(19)32/h7,9-14,22H,6,8,15-16H2,1-5H3,(H,26,32)
InChIKeySHFCTVSKHDCLAG-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.71
Rot. Bonds8

About 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3203469) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3203469
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C25H32N6O2/c1-6-8-22(23-27-28-29-31(23)25(3,4)5)30(16-20-9-7-12-33-20)15-19-14-18-11-10-17(2)13-21(18)26-24(19)32/h7,9-14,22H,6,8,15-16H2,1-5H3,(H,26,32)
InChIKeySHFCTVSKHDCLAG-UHFFFAOYSA-N
XLogP4.71
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3203469) is 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is CCCC(c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is SHFCTVSKHDCLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-6-8-22(23-27-28-29-31(23)25(3,4)5)30(16-20-9-7-12-33-20)15-19-14-18-11-10-17(2)13-21(18)26-24(19)32/h7,9-14,22H,6,8,15-16H2,1-5H3,(H,26,32).
What are the key properties of 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 448.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3203469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).