N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate

C43H53N9O9 — CID 159439635

IUPACN-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2CC2)ccc1C1CCOC1.O=C(Nc1ccc(C2CCOC2)c(CO)n1)C1CC1.[N-]=[N+]=NCc1nc(NC(=O)C2CC2)ccc1C1CCOC1
InChIInChI=1S/C15H18N2O4.C14H17N5O2.C14H18N2O3/c1-20-15(19)13-11(10-6-7-21-8-10)4-5-12(16-13)17-14(18)9-2-3-9;15-19-16-7-12-11(10-5-6-21-8-10)3-4-13(17-12)18-14(20)9-1-2-9;17-7-12-11(10-5-6-19-8-10)3-4-13(15-12)16-14(18)9-1-2-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17,18);3-4,9-10H,1-2,5-8H2,(H,17,18,20);3-4,9-10,17H,1-2,5-8H2,(H,15,16,18)
InChIKeyLRZWWCCKMQWELG-UHFFFAOYSA-N
MW839.95 g/mol
LogP5.89
Rot. Bonds13

About N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate

N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate (PubChem CID 159439635) has the molecular formula C43H53N9O9 and a molecular weight of 839.95 g/mol. Its IUPAC name is N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound NameN-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate
PubChem CID159439635
Molecular FormulaC43H53N9O9
Molecular Weight839.95 g/mol
Exact Mass839.40
IUPAC NameN-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2CC2)ccc1C1CCOC1.O=C(Nc1ccc(C2CCOC2)c(CO)n1)C1CC1.[N-]=[N+]=NCc1nc(NC(=O)C2CC2)ccc1C1CCOC1
InChIInChI=1S/C15H18N2O4.C14H17N5O2.C14H18N2O3/c1-20-15(19)13-11(10-6-7-21-8-10)4-5-12(16-13)17-14(18)9-2-3-9;15-19-16-7-12-11(10-5-6-21-8-10)3-4-13(17-12)18-14(20)9-1-2-9;17-7-12-11(10-5-6-19-8-10)3-4-13(15-12)16-14(18)9-1-2-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17,18);3-4,9-10H,1-2,5-8H2,(H,17,18,20);3-4,9-10,17H,1-2,5-8H2,(H,15,16,18)
InChIKeyLRZWWCCKMQWELG-UHFFFAOYSA-N
XLogP5.89
TPSA248.95 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate?
The IUPAC name of N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate (CID 159439635) is N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate?
The canonical SMILES for N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate is COC(=O)c1nc(NC(=O)C2CC2)ccc1C1CCOC1.O=C(Nc1ccc(C2CCOC2)c(CO)n1)C1CC1.[N-]=[N+]=NCc1nc(NC(=O)C2CC2)ccc1C1CCOC1.
What is the InChIKey of N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate?
The InChIKey is LRZWWCCKMQWELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.C14H17N5O2.C14H18N2O3/c1-20-15(19)13-11(10-6-7-21-8-10)4-5-12(16-13)17-14(18)9-2-3-9;15-19-16-7-12-11(10-5-6-21-8-10)3-4-13(17-12)18-14(20)9-1-2-9;17-7-12-11(10-5-6-19-8-10)3-4-13(15-12)16-14(18)9-1-2-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17,18);3-4,9-10H,1-2,5-8H2,(H,17,18,20);3-4,9-10,17H,1-2,5-8H2,(H,15,16,18).
What are the key properties of N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate?
N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate has a molecular weight of 839.95 g/mol, XLogP of 5.89, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azidomethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]cyclopropanecarboxamide;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 159439635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).