3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide

C25H47ClN6O2 — CID 134321521

IUPAC3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1OC1CCNCC1)C1CC2(CCCCC2)CCC(Cl)CN1
InChIInChI=1S/C25H47ClN6O2/c26-17-4-10-25(8-2-1-3-9-25)14-19(31-15-17)22(23(27)28)24(33)32-20-16-30-13-7-21(20)34-18-5-11-29-12-6-18/h17-23,29-31H,1-16,27-28H2,(H,32,33)
InChIKeyOWYVMCCHZLULSX-UHFFFAOYSA-N
MW499.14 g/mol
LogP1.16
Rot. Bonds6

About 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide

3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide (PubChem CID 134321521) has the molecular formula C25H47ClN6O2 and a molecular weight of 499.14 g/mol. Its IUPAC name is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide
PubChem CID134321521
Molecular FormulaC25H47ClN6O2
Molecular Weight499.14 g/mol
Exact Mass498.34
IUPAC Name3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1OC1CCNCC1)C1CC2(CCCCC2)CCC(Cl)CN1
InChIInChI=1S/C25H47ClN6O2/c26-17-4-10-25(8-2-1-3-9-25)14-19(31-15-17)22(23(27)28)24(33)32-20-16-30-13-7-21(20)34-18-5-11-29-12-6-18/h17-23,29-31H,1-16,27-28H2,(H,32,33)
InChIKeyOWYVMCCHZLULSX-UHFFFAOYSA-N
XLogP1.16
TPSA126.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.14
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide?
The IUPAC name of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide (CID 134321521) is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide is NC(N)C(C(=O)NC1CNCCC1OC1CCNCC1)C1CC2(CCCCC2)CCC(Cl)CN1.
What is the InChIKey of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide?
The InChIKey is OWYVMCCHZLULSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47ClN6O2/c26-17-4-10-25(8-2-1-3-9-25)14-19(31-15-17)22(23(27)28)24(33)32-20-16-30-13-7-21(20)34-18-5-11-29-12-6-18/h17-23,29-31H,1-16,27-28H2,(H,32,33).
What are the key properties of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide?
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide has a molecular weight of 499.14 g/mol, XLogP of 1.16, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-(4-piperidin-4-yloxypiperidin-3-yl)propanamide is sourced from PubChem (CID 134321521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).