3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide

C28H50FN8O3+ — CID 157204413

IUPAC3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide
SMILESCCOC1CN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3N=CC(F)C[N+]34CCCCC4)CC2)C1
InChIInChI=1S/C28H49FN8O3/c1-2-40-21-16-36(17-21)28(39)19-7-10-35(11-8-19)23-6-9-32-15-22(23)34-27(38)24(25(30)31)26-33-14-20(29)18-37(26)12-4-3-5-13-37/h14,19-26,32H,2-13,15-18,30-31H2,1H3/p+1
InChIKeyMIGGBFDKTPYKHK-UHFFFAOYSA-O
MW565.76 g/mol
LogP-0.60
Rot. Bonds8

About 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide

3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide (PubChem CID 157204413) has the molecular formula C28H50FN8O3+ and a molecular weight of 565.76 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide
PubChem CID157204413
Molecular FormulaC28H50FN8O3+
Molecular Weight565.76 g/mol
Exact Mass565.40
IUPAC Name3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide
SMILESCCOC1CN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3N=CC(F)C[N+]34CCCCC4)CC2)C1
InChIInChI=1S/C28H49FN8O3/c1-2-40-21-16-36(17-21)28(39)19-7-10-35(11-8-19)23-6-9-32-15-22(23)34-27(38)24(25(30)31)26-33-14-20(29)18-37(26)12-4-3-5-13-37/h14,19-26,32H,2-13,15-18,30-31H2,1H3/p+1
InChIKeyMIGGBFDKTPYKHK-UHFFFAOYSA-O
XLogP-0.60
TPSA138.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.76
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
CID 123242966
3,3-diamino-2-(5-fluoro-3-hexan-3-ylidene-1-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)-N-[5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)piperidin-3-yl]propanamide
CID 123560661
3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123740843
3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide
CID 138645968
2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide
CID 155150810
2-(diaminomethyl)-3-(2-fluorobutylideneamino)-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-3-yl]butanamide
CID 156280899
2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-4-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide
CID 156302463
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302595
3,3-diamino-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 159001339

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide (CID 157204413) is 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide is CCOC1CN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3N=CC(F)C[N+]34CCCCC4)CC2)C1.
What is the InChIKey of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide?
The InChIKey is MIGGBFDKTPYKHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H49FN8O3/c1-2-40-21-16-36(17-21)28(39)19-7-10-35(11-8-19)23-6-9-32-15-22(23)34-27(38)24(25(30)31)26-33-14-20(29)18-37(26)12-4-3-5-13-37/h14,19-26,32H,2-13,15-18,30-31H2,1H3/p+1.
What are the key properties of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide?
3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide has a molecular weight of 565.76 g/mol, XLogP of -0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undec-2-en-1-yl)propanamide is sourced from PubChem (CID 157204413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).