3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

About 3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123704349) has the molecular formula C31H54F2N7O3+ and a molecular weight of 610.82 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name	3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID	123704349
Molecular Formula	C31H54F2N7O3+
Molecular Weight	610.82 g/mol
Exact Mass	610.43
IUPAC Name	3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILES	CCCC1(CC)CCCC(F)C#[N+]C(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCOCC3)CC2)C(N)N)C1
InChI	InChI=1S/C31H53F2N7O3/c1-3-9-31(4-2)10-5-6-22(32)18-37-24(17-31)26(28(34)35)29(41)38-25-20-36-19-23(33)27(25)39-11-7-21(8-12-39)30(42)40-13-15-43-16-14-40/h21-28,36H,3-17,19-20,34-35H2,1-2H3/p+1
InChIKey	AOSDAVZZCUMNTH-UHFFFAOYSA-O
XLogP	2.02
TPSA	130.31 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.82
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
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-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123704349) is 3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CCCC1(CC)CCCC(F)C#[N+]C(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCOCC3)CC2)C(N)N)C1.

What is the InChIKey of 3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is AOSDAVZZCUMNTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H53F2N7O3/c1-3-9-31(4-2)10-5-6-22(32)18-37-24(17-31)26(28(34)35)29(41)38-25-20-36-19-23(33)27(25)39-11-7-21(8-12-39)30(42)40-13-15-43-16-14-40/h21-28,36H,3-17,19-20,34-35H2,1-2H3/p+1.

What are the key properties of 3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 610.82 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(4-ethyl-8-fluoro-4-propyl-1-azoniacyclonon-9-yn-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123704349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).