3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

C31H55F2N8O2+ — CID 123985779

IUPAC3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCC/[N+]1=C/C(F)CC2(C)CC2(CC)CC1C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CCCN2C)CC1)C(N)N
InChIInChI=1S/C31H54F2N8O2/c1-5-31-15-24(39(6-2)18-20(32)14-30(31,3)19-31)25(27(34)35)28(42)37-22-17-36-16-21(33)26(22)40-10-12-41(13-11-40)29(43)23-8-7-9-38(23)4/h18,20-27,36H,5-17,19,34-35H2,1-4H3/p+1/b39-18-
InChIKeyNGBGZXKHKDVFJU-CVUIAOGPSA-O
MW609.83 g/mol
LogP0.29
Rot. Bonds8

About 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123985779) has the molecular formula C31H55F2N8O2+ and a molecular weight of 609.83 g/mol. Its IUPAC name is 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID123985779
Molecular FormulaC31H55F2N8O2+
Molecular Weight609.83 g/mol
Exact Mass609.44
IUPAC Name3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCC/[N+]1=C/C(F)CC2(C)CC2(CC)CC1C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CCCN2C)CC1)C(N)N
InChIInChI=1S/C31H54F2N8O2/c1-5-31-15-24(39(6-2)18-20(32)14-30(31,3)19-31)25(27(34)35)28(42)37-22-17-36-16-21(33)26(22)40-10-12-41(13-11-40)29(43)23-8-7-9-38(23)4/h18,20-27,36H,5-17,19,34-35H2,1-4H3/p+1/b39-18-
InChIKeyNGBGZXKHKDVFJU-CVUIAOGPSA-O
XLogP0.29
TPSA122.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.83
LogP ≤ 50.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123985779) is 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is CC/[N+]1=C/C(F)CC2(C)CC2(CC)CC1C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CCCN2C)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is NGBGZXKHKDVFJU-CVUIAOGPSA-O. The full InChI is InChI=1S/C31H54F2N8O2/c1-5-31-15-24(39(6-2)18-20(32)14-30(31,3)19-31)25(27(34)35)28(42)37-22-17-36-16-21(33)26(22)40-10-12-41(13-11-40)29(43)23-8-7-9-38(23)4/h18,20-27,36H,5-17,19,34-35H2,1-4H3/p+1/b39-18-.
What are the key properties of 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 609.83 g/mol, XLogP of 0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123985779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).