6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine

C25H29ClN8O4 — CID 157317659

IUPAC6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine
SMILESNc1ccc(Cl)nc1.Nc1ccc(N2CC3(COC3)C2)nc1.O=[N+]([O-])c1ccc(N2CC3(COC3)C2)nc1
InChIInChI=1S/C10H11N3O3.C10H13N3O.C5H5ClN2/c14-13(15)8-1-2-9(11-3-8)12-4-10(5-12)6-16-7-10;11-8-1-2-9(12-3-8)13-4-10(5-13)6-14-7-10;6-5-2-1-4(7)3-8-5/h1-3H,4-7H2;1-3H,4-7,11H2;1-3H,7H2
InChIKeyBDUKDNYDAWOHOS-UHFFFAOYSA-N
MW541.01 g/mol
LogP2.64
Rot. Bonds3

About 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine

6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine (PubChem CID 157317659) has the molecular formula C25H29ClN8O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine.

Molecular Properties

Compound Name6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine
PubChem CID157317659
Molecular FormulaC25H29ClN8O4
Molecular Weight541.01 g/mol
Exact Mass540.20
IUPAC Name6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine
SMILESNc1ccc(Cl)nc1.Nc1ccc(N2CC3(COC3)C2)nc1.O=[N+]([O-])c1ccc(N2CC3(COC3)C2)nc1
InChIInChI=1S/C10H11N3O3.C10H13N3O.C5H5ClN2/c14-13(15)8-1-2-9(11-3-8)12-4-10(5-12)6-16-7-10;11-8-1-2-9(12-3-8)13-4-10(5-13)6-14-7-10;6-5-2-1-4(7)3-8-5/h1-3H,4-7H2;1-3H,4-7,11H2;1-3H,7H2
InChIKeyBDUKDNYDAWOHOS-UHFFFAOYSA-N
XLogP2.64
TPSA158.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine?
The IUPAC name of 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine (CID 157317659) is 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine.
What is the SMILES notation for 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine?
The canonical SMILES for 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine is Nc1ccc(Cl)nc1.Nc1ccc(N2CC3(COC3)C2)nc1.O=[N+]([O-])c1ccc(N2CC3(COC3)C2)nc1.
What is the InChIKey of 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine?
The InChIKey is BDUKDNYDAWOHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3.C10H13N3O.C5H5ClN2/c14-13(15)8-1-2-9(11-3-8)12-4-10(5-12)6-16-7-10;11-8-1-2-9(12-3-8)13-4-10(5-13)6-14-7-10;6-5-2-1-4(7)3-8-5/h1-3H,4-7H2;1-3H,4-7,11H2;1-3H,7H2.
What are the key properties of 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine?
6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine has a molecular weight of 541.01 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridin-3-amine;6-(5-nitro-2-pyridinyl)-2-oxa-6-azaspiro[3.3]heptane;6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridin-3-amine is sourced from PubChem (CID 157317659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).