N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide

C36H41N7O3 — CID 144563137

IUPACN-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide
SMILESCN1CCCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)CNC=O)[nH]4)c4c3C3CCC4O3)cc2)[nH]1
InChIInChI=1S/C36H41N7O3/c1-42-16-4-2-6-28(42)35-38-18-26(40-35)23-10-8-22(9-11-23)24-12-13-25(34-31-15-14-30(46-31)33(24)34)27-19-39-36(41-27)29-7-3-5-17-43(29)32(45)20-37-21-44/h8-13,18-19,21,28-31H,2-7,14-17,20H2,1H3,(H,37,44)(H,38,40)(H,39,41)/t28-,29-,30?,31?/m0/s1
InChIKeyPRYAEELSCOAJRH-YVGDEESBSA-N
MW619.77 g/mol
LogP6.00
Rot. Bonds8

About N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide

N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide (PubChem CID 144563137) has the molecular formula C36H41N7O3 and a molecular weight of 619.77 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide
PubChem CID144563137
Molecular FormulaC36H41N7O3
Molecular Weight619.77 g/mol
Exact Mass619.33
IUPAC NameN-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide
SMILESCN1CCCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)CNC=O)[nH]4)c4c3C3CCC4O3)cc2)[nH]1
InChIInChI=1S/C36H41N7O3/c1-42-16-4-2-6-28(42)35-38-18-26(40-35)23-10-8-22(9-11-23)24-12-13-25(34-31-15-14-30(46-31)33(24)34)27-19-39-36(41-27)29-7-3-5-17-43(29)32(45)20-37-21-44/h8-13,18-19,21,28-31H,2-7,14-17,20H2,1H3,(H,37,44)(H,38,40)(H,39,41)/t28-,29-,30?,31?/m0/s1
InChIKeyPRYAEELSCOAJRH-YVGDEESBSA-N
XLogP6.00
TPSA119.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide?
The IUPAC name of N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide (CID 144563137) is N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide?
The canonical SMILES for N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide is CN1CCCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)CNC=O)[nH]4)c4c3C3CCC4O3)cc2)[nH]1.
What is the InChIKey of N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide?
The InChIKey is PRYAEELSCOAJRH-YVGDEESBSA-N. The full InChI is InChI=1S/C36H41N7O3/c1-42-16-4-2-6-28(42)35-38-18-26(40-35)23-10-8-22(9-11-23)24-12-13-25(34-31-15-14-30(46-31)33(24)34)27-19-39-36(41-27)29-7-3-5-17-43(29)32(45)20-37-21-44/h8-13,18-19,21,28-31H,2-7,14-17,20H2,1H3,(H,37,44)(H,38,40)(H,39,41)/t28-,29-,30?,31?/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide?
N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide has a molecular weight of 619.77 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide is sourced from PubChem (CID 144563137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).