2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide

C30H32IN3O3 — CID 167272421

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide
SMILESO=C(Nc1cccc(OC2CC(OCc3ccccc3)C2)n1)c1ccc(I)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C30H32IN3O3/c31-22-9-10-25(26(17-22)34-15-13-30(11-12-30)14-16-34)29(35)33-27-7-4-8-28(32-27)37-24-18-23(19-24)36-20-21-5-2-1-3-6-21/h1-10,17,23-24H,11-16,18-20H2,(H,32,33,35)
InChIKeyPCKUTTUXPNYPSI-UHFFFAOYSA-N
MW609.51 g/mol
LogP6.45
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide (PubChem CID 167272421) has the molecular formula C30H32IN3O3 and a molecular weight of 609.51 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide
PubChem CID167272421
Molecular FormulaC30H32IN3O3
Molecular Weight609.51 g/mol
Exact Mass609.15
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide
SMILESO=C(Nc1cccc(OC2CC(OCc3ccccc3)C2)n1)c1ccc(I)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C30H32IN3O3/c31-22-9-10-25(26(17-22)34-15-13-30(11-12-30)14-16-34)29(35)33-27-7-4-8-28(32-27)37-24-18-23(19-24)36-20-21-5-2-1-3-6-21/h1-10,17,23-24H,11-16,18-20H2,(H,32,33,35)
InChIKeyPCKUTTUXPNYPSI-UHFFFAOYSA-N
XLogP6.45
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.51
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide (CID 167272421) is 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide is O=C(Nc1cccc(OC2CC(OCc3ccccc3)C2)n1)c1ccc(I)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide?
The InChIKey is PCKUTTUXPNYPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32IN3O3/c31-22-9-10-25(26(17-22)34-15-13-30(11-12-30)14-16-34)29(35)33-27-7-4-8-28(32-27)37-24-18-23(19-24)36-20-21-5-2-1-3-6-21/h1-10,17,23-24H,11-16,18-20H2,(H,32,33,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide has a molecular weight of 609.51 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[6-(3-phenylmethoxycyclobutyl)oxy-2-pyridinyl]benzamide is sourced from PubChem (CID 167272421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).