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

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

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150861) has the molecular formula C29H52FN7O2 and a molecular weight of 549.78 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name	3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID	155150861
Molecular Formula	C29H52FN7O2
Molecular Weight	549.78 g/mol
Exact Mass	549.42
IUPAC Name	3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILES	NC(N)C(C(=O)NC1CNCCC1N1CCC(N2CCCC2=O)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChI	InChI=1S/C29H52FN7O2/c30-20-6-12-29(10-2-1-3-11-29)17-22(34-18-20)26(27(31)32)28(39)35-23-19-33-13-7-24(23)36-15-8-21(9-16-36)37-14-4-5-25(37)38/h20-24,26-27,33-34H,1-19,31-32H2,(H,35,39)
InChIKey	FGYIVAPNRIKXEM-UHFFFAOYSA-N
XLogP	1.21
TPSA	128.75 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150861) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCC(N2CCCC2=O)CC1)C1CC2(CCCCC2)CCC(F)CN1.

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

The InChIKey is FGYIVAPNRIKXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52FN7O2/c30-20-6-12-29(10-2-1-3-11-29)17-22(34-18-20)26(27(31)32)28(39)35-23-19-33-13-7-24(23)36-15-8-21(9-16-36)37-14-4-5-25(37)38/h20-24,26-27,33-34H,1-19,31-32H2,(H,35,39).

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

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 549.78 g/mol, XLogP of 1.21, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).