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

C28H51FN9O2+ — CID 123529539

IUPAC3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC1CNCC(NC(=O)C(C(N)N)C2NCC(F)C[N+]2=C2CCCC2)C1N1CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C28H50FN9O2/c1-18-14-33-16-22(24(18)36-10-6-19(7-11-36)28(40)37-12-8-32-9-13-37)35-27(39)23(25(30)31)26-34-15-20(29)17-38(26)21-4-2-3-5-21/h18-20,22-26,32-34H,2-17,30-31H2,1H3/p+1
InChIKeyGVGIZGATBJLAMY-UHFFFAOYSA-O
MW564.78 g/mol
LogP-1.62
Rot. Bonds6

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

3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123529539) has the molecular formula C28H51FN9O2+ and a molecular weight of 564.78 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123529539
Molecular FormulaC28H51FN9O2+
Molecular Weight564.78 g/mol
Exact Mass564.41
IUPAC Name3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC1CNCC(NC(=O)C(C(N)N)C2NCC(F)C[N+]2=C2CCCC2)C1N1CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C28H50FN9O2/c1-18-14-33-16-22(24(18)36-10-6-19(7-11-36)28(40)37-12-8-32-9-13-37)35-27(39)23(25(30)31)26-34-15-20(29)17-38(26)21-4-2-3-5-21/h18-20,22-26,32-34H,2-17,30-31H2,1H3/p+1
InChIKeyGVGIZGATBJLAMY-UHFFFAOYSA-O
XLogP-1.62
TPSA143.79 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 5-1.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 123235721
3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide
CID 123911626
3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 124023742
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150891
3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302460
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 163858804
3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
CID 163981507
3-N-(1-azabicyclo[2.2.2]octan-3-yl)-1-N-cyclopentyl-3-N-methylpiperidine-1,3-dicarboxamide
CID 127391111

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123529539) is 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CC1CNCC(NC(=O)C(C(N)N)C2NCC(F)C[N+]2=C2CCCC2)C1N1CCC(C(=O)N2CCNCC2)CC1.
What is the InChIKey of 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is GVGIZGATBJLAMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H50FN9O2/c1-18-14-33-16-22(24(18)36-10-6-19(7-11-36)28(40)37-12-8-32-9-13-37)35-27(39)23(25(30)31)26-34-15-20(29)17-38(26)21-4-2-3-5-21/h18-20,22-26,32-34H,2-17,30-31H2,1H3/p+1.
What are the key properties of 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 564.78 g/mol, XLogP of -1.62, 6 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-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123529539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).