3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide

About 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide

3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (PubChem CID 155150586) has the molecular formula C29H51FN6O2 and a molecular weight of 534.77 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.

Molecular Properties

Compound Name	3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
PubChem CID	155150586
Molecular Formula	C29H51FN6O2
Molecular Weight	534.77 g/mol
Exact Mass	534.41
IUPAC Name	3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
SMILES	NC(N)C(C(=O)NC1CNCCC1C1CCN(C(=O)C2CC2)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChI	InChI=1S/C29H51FN6O2/c30-21-6-12-29(10-2-1-3-11-29)16-23(34-17-21)25(26(31)32)27(37)35-24-18-33-13-7-22(24)19-8-14-36(15-9-19)28(38)20-4-5-20/h19-26,33-34H,1-18,31-32H2,(H,35,37)
InChIKey	FHVKJSKUXLRNOT-UHFFFAOYSA-N
XLogP	2.02
TPSA	125.51 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.77
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (CID 155150586) is 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is NC(N)C(C(=O)NC1CNCCC1C1CCN(C(=O)C2CC2)CC1)C1CC2(CCCCC2)CCC(F)CN1.

What is the InChIKey of 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?

The InChIKey is FHVKJSKUXLRNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51FN6O2/c30-21-6-12-29(10-2-1-3-11-29)16-23(34-17-21)25(26(31)32)27(37)35-24-18-33-13-7-22(24)19-8-14-36(15-9-19)28(38)20-4-5-20/h19-26,33-34H,1-18,31-32H2,(H,35,37).

What are the key properties of 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?

3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide has a molecular weight of 534.77 g/mol, XLogP of 2.02, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is sourced from PubChem (CID 155150586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).