3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine

C40H48N14O9 — CID 172934086

IUPAC3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
SMILESCOC(CC(=O)Nc1cccc(CO/N=C(/c2ccccc2)c2nnnn2C)n1)OC.COC(CC(=O)O)OC.Cn1nnnc1/C(=N\OCc1cccc(N)n1)c1ccccc1
InChIInChI=1S/C20H23N7O4.C15H15N7O.C5H10O4/c1-27-20(23-25-26-27)19(14-8-5-4-6-9-14)24-31-13-15-10-7-11-16(21-15)22-17(28)12-18(29-2)30-3;1-22-15(18-20-21-22)14(11-6-3-2-4-7-11)19-23-10-12-8-5-9-13(16)17-12;1-8-5(9-2)3-4(6)7/h4-11,18H,12-13H2,1-3H3,(H,21,22,28);2-9H,10H2,1H3,(H2,16,17);5H,3H2,1-2H3,(H,6,7)/b24-19-;19-14-;
InChIKeyQKUGZHJALJQZEF-MKNMDEQTSA-N
MW868.91 g/mol
LogP2.76
Rot. Bonds19

About 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine

3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine (PubChem CID 172934086) has the molecular formula C40H48N14O9 and a molecular weight of 868.91 g/mol. Its IUPAC name is 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine.

Molecular Properties

Compound Name3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
PubChem CID172934086
Molecular FormulaC40H48N14O9
Molecular Weight868.91 g/mol
Exact Mass868.37
IUPAC Name3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
SMILESCOC(CC(=O)Nc1cccc(CO/N=C(/c2ccccc2)c2nnnn2C)n1)OC.COC(CC(=O)O)OC.Cn1nnnc1/C(=N\OCc1cccc(N)n1)c1ccccc1
InChIInChI=1S/C20H23N7O4.C15H15N7O.C5H10O4/c1-27-20(23-25-26-27)19(14-8-5-4-6-9-14)24-31-13-15-10-7-11-16(21-15)22-17(28)12-18(29-2)30-3;1-22-15(18-20-21-22)14(11-6-3-2-4-7-11)19-23-10-12-8-5-9-13(16)17-12;1-8-5(9-2)3-4(6)7/h4-11,18H,12-13H2,1-3H3,(H,21,22,28);2-9H,10H2,1H3,(H2,16,17);5H,3H2,1-2H3,(H,6,7)/b24-19-;19-14-;
InChIKeyQKUGZHJALJQZEF-MKNMDEQTSA-N
XLogP2.76
TPSA285.50 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.91
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine?
The IUPAC name of 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine (CID 172934086) is 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine.
What is the SMILES notation for 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine?
The canonical SMILES for 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine is COC(CC(=O)Nc1cccc(CO/N=C(/c2ccccc2)c2nnnn2C)n1)OC.COC(CC(=O)O)OC.Cn1nnnc1/C(=N\OCc1cccc(N)n1)c1ccccc1.
What is the InChIKey of 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine?
The InChIKey is QKUGZHJALJQZEF-MKNMDEQTSA-N. The full InChI is InChI=1S/C20H23N7O4.C15H15N7O.C5H10O4/c1-27-20(23-25-26-27)19(14-8-5-4-6-9-14)24-31-13-15-10-7-11-16(21-15)22-17(28)12-18(29-2)30-3;1-22-15(18-20-21-22)14(11-6-3-2-4-7-11)19-23-10-12-8-5-9-13(16)17-12;1-8-5(9-2)3-4(6)7/h4-11,18H,12-13H2,1-3H3,(H,21,22,28);2-9H,10H2,1H3,(H2,16,17);5H,3H2,1-2H3,(H,6,7)/b24-19-;19-14-;.
What are the key properties of 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine?
3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine has a molecular weight of 868.91 g/mol, XLogP of 2.76, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine is sourced from PubChem (CID 172934086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).