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

C27H29N7O3 — CID 3187717

IUPAC3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3cccnc3)Cc3ccco3)cc2c1
InChIInChI=1S/C27H29N7O3/c1-27(2,3)34-25(30-31-32-34)24(22-14-19-13-20(36-4)9-10-23(19)29-26(22)35)33(17-21-8-6-12-37-21)16-18-7-5-11-28-15-18/h5-15,24H,16-17H2,1-4H3,(H,29,35)
InChIKeyLSPSMFGKDSDYFN-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.06
Rot. Bonds8

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

3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3187717) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID3187717
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3cccnc3)Cc3ccco3)cc2c1
InChIInChI=1S/C27H29N7O3/c1-27(2,3)34-25(30-31-32-34)24(22-14-19-13-20(36-4)9-10-23(19)29-26(22)35)33(17-21-8-6-12-37-21)16-18-7-5-11-28-15-18/h5-15,24H,16-17H2,1-4H3,(H,29,35)
InChIKeyLSPSMFGKDSDYFN-UHFFFAOYSA-N
XLogP4.06
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1173633
3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3187731
3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1074211
3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 28608218
6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 40586928
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3150378
6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3187174
3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 28608212
3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3187215
3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150055
3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 40614234
7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1074659

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 3187717) is 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3cccnc3)Cc3ccco3)cc2c1.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is LSPSMFGKDSDYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-27(2,3)34-25(30-31-32-34)24(22-14-19-13-20(36-4)9-10-23(19)29-26(22)35)33(17-21-8-6-12-37-21)16-18-7-5-11-28-15-18/h5-15,24H,16-17H2,1-4H3,(H,29,35).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 499.58 g/mol, XLogP of 4.06, 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(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3187717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).