5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide

C28H35N5O2 — CID 170056981

IUPAC5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
SMILESC=C1C[C@H]2[C@@H]1N(c1ccc(C(=O)NC)nc1)CCN2Cc1ccc(/C=C(\C)CC)c(NC=O)c1C
InChIInChI=1S/C28H35N5O2/c1-6-18(2)13-21-7-8-22(20(4)26(21)31-17-34)16-32-11-12-33(27-19(3)14-25(27)32)23-9-10-24(30-15-23)28(35)29-5/h7-10,13,15,17,25,27H,3,6,11-12,14,16H2,1-2,4-5H3,(H,29,35)(H,31,34)/b18-13+/t25-,27+/m0/s1
InChIKeyIALKWVPFMOESFW-MBHXYKBCSA-N
MW473.62 g/mol
LogP4.15
Rot. Bonds8

About 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide

5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 170056981) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
PubChem CID170056981
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
SMILESC=C1C[C@H]2[C@@H]1N(c1ccc(C(=O)NC)nc1)CCN2Cc1ccc(/C=C(\C)CC)c(NC=O)c1C
InChIInChI=1S/C28H35N5O2/c1-6-18(2)13-21-7-8-22(20(4)26(21)31-17-34)16-32-11-12-33(27-19(3)14-25(27)32)23-9-10-24(30-15-23)28(35)29-5/h7-10,13,15,17,25,27H,3,6,11-12,14,16H2,1-2,4-5H3,(H,29,35)(H,31,34)/b18-13+/t25-,27+/m0/s1
InChIKeyIALKWVPFMOESFW-MBHXYKBCSA-N
XLogP4.15
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

5-[(1S,6R)-5-[(3-ethyl-8-methyl-2-oxo-1H-quinolin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170056980
5-[5-[(7-ethyl-4-fluoro-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170056684
5-[5-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170056342
5-[(6S)-5-[(3-ethyl-2-oxo-1H-pyrido[2,3-b]pyrazin-7-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 170058837
5-[4-[(2,5-dimethyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 162524582
5-[5-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 169189610
5-[(1R,6S)-5-[(7-cyclopropyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170056542
N-methyl-5-[(1S,6R)-5-[(6-oxo-5,7,8,9-tetrahydrocyclopenta[c][1,5]naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyridine-2-carboxamide
CID 176817115
5-[(1S,6S)-5-[(3-ethyl-2-oxo-1H-pyrido[2,3-b]pyrazin-7-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170056471
5-[5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 168900152
5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid
CID 176529967
N-methyl-5-[(2R)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 166021939

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide (CID 170056981) is 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide is C=C1C[C@H]2[C@@H]1N(c1ccc(C(=O)NC)nc1)CCN2Cc1ccc(/C=C(\C)CC)c(NC=O)c1C.
What is the InChIKey of 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is IALKWVPFMOESFW-MBHXYKBCSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-6-18(2)13-21-7-8-22(20(4)26(21)31-17-34)16-32-11-12-33(27-19(3)14-25(27)32)23-9-10-24(30-15-23)28(35)29-5/h7-10,13,15,17,25,27H,3,6,11-12,14,16H2,1-2,4-5H3,(H,29,35)(H,31,34)/b18-13+/t25-,27+/m0/s1.
What are the key properties of 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide?
5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,6S)-5-[[3-formamido-2-methyl-4-[(E)-2-methylbut-1-enyl]phenyl]methyl]-8-methylidene-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170056981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).