3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C26H47FN8O3+2 — CID 123702288

IUPAC3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCOC1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3[N+]4=C(C)[N+]3(C)CC(F)C4)CC2)C1
InChIInChI=1S/C26H46FN8O3/c1-16-34-13-18(27)15-35(16,2)25(34)22(23(28)29)24(36)31-20-12-30-8-4-21(20)32-9-5-17(6-10-32)26(37)33-11-7-19(14-33)38-3/h17-23,25,30H,4-15,28-29H2,1-3H3/q+1/p+1
InChIKeyIZMXVMVCVOXECD-UHFFFAOYSA-O
MW538.71 g/mol
LogP-1.78
Rot. Bonds7

About 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123702288) has the molecular formula C26H47FN8O3+2 and a molecular weight of 538.71 g/mol. Its IUPAC name is 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123702288
Molecular FormulaC26H47FN8O3+2
Molecular Weight538.71 g/mol
Exact Mass538.37
IUPAC Name3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCOC1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3[N+]4=C(C)[N+]3(C)CC(F)C4)CC2)C1
InChIInChI=1S/C26H46FN8O3/c1-16-34-13-18(27)15-35(16,2)25(34)22(23(28)29)24(36)31-20-12-30-8-4-21(20)32-9-5-17(6-10-32)26(37)33-11-7-19(14-33)38-3/h17-23,25,30H,4-15,28-29H2,1-3H3/q+1/p+1
InChIKeyIZMXVMVCVOXECD-UHFFFAOYSA-O
XLogP-1.78
TPSA128.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide with MolForge

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Related Compounds

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
3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150640
3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide
CID 163858015

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123702288) is 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is COC1CCN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3[N+]4=C(C)[N+]3(C)CC(F)C4)CC2)C1.
What is the InChIKey of 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is IZMXVMVCVOXECD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H46FN8O3/c1-16-34-13-18(27)15-35(16,2)25(34)22(23(28)29)24(36)31-20-12-30-8-4-21(20)32-9-5-17(6-10-32)26(37)33-11-7-19(14-33)38-3/h17-23,25,30H,4-15,28-29H2,1-3H3/q+1/p+1.
What are the key properties of 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 538.71 g/mol, XLogP of -1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-fluoro-5,7-dimethyl-1,5-diazoniabicyclo[3.1.1]hept-1(7)-en-6-yl)-N-[4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123702288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).