3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one

C26H32N6O4 — CID 645974

IUPAC3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1
InChIInChI=1S/C26H32N6O4/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h5,7,9-11,13-14,20,23H,6,8,12,15-16H2,1-4H3,(H,27,33)
InChIKeyVWLAIDWVJVSANK-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.64
Rot. Bonds8

About 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 645974) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID645974
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1
InChIInChI=1S/C26H32N6O4/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h5,7,9-11,13-14,20,23H,6,8,12,15-16H2,1-4H3,(H,27,33)
InChIKeyVWLAIDWVJVSANK-UHFFFAOYSA-N
XLogP3.64
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 645974) is 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is VWLAIDWVJVSANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h5,7,9-11,13-14,20,23H,6,8,12,15-16H2,1-4H3,(H,27,33).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 492.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 645974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).