3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C33H59FN8O2 — CID 123145905

IUPAC3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCC12CC(F)/C=N\C(C(C(=O)NC3CNCC(C)C3N3CCC(C(=O)N4CCN(C)CC4)CC3)C(N)N)CC1(CC)C2
InChIInChI=1S/C33H59FN8O2/c1-5-9-33-16-24(34)19-38-25(17-32(33,6-2)21-33)27(29(35)36)30(43)39-26-20-37-18-22(3)28(26)41-10-7-23(8-11-41)31(44)42-14-12-40(4)13-15-42/h19,22-29,37H,5-18,20-21,35-36H2,1-4H3,(H,39,43)/b38-19-
InChIKeyIANDFZXIDFFSRE-GZOMZLSJSA-N
MW618.89 g/mol
LogP1.58
Rot. Bonds9

About 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123145905) has the molecular formula C33H59FN8O2 and a molecular weight of 618.89 g/mol. Its IUPAC name is 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123145905
Molecular FormulaC33H59FN8O2
Molecular Weight618.89 g/mol
Exact Mass618.47
IUPAC Name3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCC12CC(F)/C=N\C(C(C(=O)NC3CNCC(C)C3N3CCC(C(=O)N4CCN(C)CC4)CC3)C(N)N)CC1(CC)C2
InChIInChI=1S/C33H59FN8O2/c1-5-9-33-16-24(34)19-38-25(17-32(33,6-2)21-33)27(29(35)36)30(43)39-26-20-37-18-22(3)28(26)41-10-7-23(8-11-41)31(44)42-14-12-40(4)13-15-42/h19,22-29,37H,5-18,20-21,35-36H2,1-4H3,(H,39,43)/b38-19-
InChIKeyIANDFZXIDFFSRE-GZOMZLSJSA-N
XLogP1.58
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.89
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123145905) is 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CCCC12CC(F)/C=N\C(C(C(=O)NC3CNCC(C)C3N3CCC(C(=O)N4CCN(C)CC4)CC3)C(N)N)CC1(CC)C2.
What is the InChIKey of 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is IANDFZXIDFFSRE-GZOMZLSJSA-N. The full InChI is InChI=1S/C33H59FN8O2/c1-5-9-33-16-24(34)19-38-25(17-32(33,6-2)21-33)27(29(35)36)30(43)39-26-20-37-18-22(3)28(26)41-10-7-23(8-11-41)31(44)42-14-12-40(4)13-15-42/h19,22-29,37H,5-18,20-21,35-36H2,1-4H3,(H,39,43)/b38-19-.
What are the key properties of 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 618.89 g/mol, XLogP of 1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123145905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).