2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C23H27N7O5 — CID 89272891

IUPAC2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1nnnc1/C(=N\OCc1cccc(NC(=O)OC(C)(C)C2OCCCO2)n1)c1ccccc1
InChIInChI=1S/C23H27N7O5/c1-23(2,21-32-13-8-14-33-21)35-22(31)25-18-12-7-11-17(24-18)15-34-27-19(16-9-5-4-6-10-16)20-26-28-29-30(20)3/h4-7,9-12,21H,8,13-15H2,1-3H3,(H,24,25,31)/b27-19-
InChIKeyKXMJCBLMGRWMDW-DIBXZPPDSA-N
MW481.51 g/mol
LogP2.66
Rot. Bonds8

About 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 89272891) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID89272891
Molecular FormulaC23H27N7O5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Name2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1nnnc1/C(=N\OCc1cccc(NC(=O)OC(C)(C)C2OCCCO2)n1)c1ccccc1
InChIInChI=1S/C23H27N7O5/c1-23(2,21-32-13-8-14-33-21)35-22(31)25-18-12-7-11-17(24-18)15-34-27-19(16-9-5-4-6-10-16)20-26-28-29-30(20)3/h4-7,9-12,21H,8,13-15H2,1-3H3,(H,24,25,31)/b27-19-
InChIKeyKXMJCBLMGRWMDW-DIBXZPPDSA-N
XLogP2.66
TPSA134.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 89272891) is 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is Cn1nnnc1/C(=N\OCc1cccc(NC(=O)OC(C)(C)C2OCCCO2)n1)c1ccccc1.
What is the InChIKey of 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is KXMJCBLMGRWMDW-DIBXZPPDSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-23(2,21-32-13-8-14-33-21)35-22(31)25-18-12-7-11-17(24-18)15-34-27-19(16-9-5-4-6-10-16)20-26-28-29-30(20)3/h4-7,9-12,21H,8,13-15H2,1-3H3,(H,24,25,31)/b27-19-.
What are the key properties of 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 481.51 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89272891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).