3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

About 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 144642057) has the molecular formula C28H52FN8O3+ and a molecular weight of 567.78 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name	3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID	144642057
Molecular Formula	C28H52FN8O3+
Molecular Weight	567.78 g/mol
Exact Mass	567.41
IUPAC Name	3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILES	NC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCOCC2)CC1)C1NCC(F)C[NH+]1C1CCCCC1
InChI	InChI=1S/C28H51FN8O3/c29-20-16-33-26(37(18-20)21-4-2-1-3-5-21)24(25(30)31)27(38)34-22-17-32-9-6-23(22)35-10-7-19(8-11-35)28(39)36-12-14-40-15-13-36/h19-26,32-33H,1-18,30-31H2,(H,34,38)/p+1
InChIKey	DCORSEPRYKAVBU-UHFFFAOYSA-O
XLogP	-2.25
TPSA	142.42 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 144642057) is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCOCC2)CC1)C1NCC(F)C[NH+]1C1CCCCC1.

What is the InChIKey of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is DCORSEPRYKAVBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H51FN8O3/c29-20-16-33-26(37(18-20)21-4-2-1-3-5-21)24(25(30)31)27(38)34-22-17-32-9-6-23(22)35-10-7-19(8-11-35)28(39)36-12-14-40-15-13-36/h19-26,32-33H,1-18,30-31H2,(H,34,38)/p+1.

What are the key properties of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 567.78 g/mol, XLogP of -2.25, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 144642057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).