2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide

C41H45N5O4 — CID 54130661

IUPAC2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
SMILES[C-]#[N+]c1ccc(C(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)N2C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2CC2CCCCC2)cc1
InChIInChI=1S/C41H45N5O4/c1-42-34-20-18-30(19-21-34)37(38(47)43-26-29-14-16-31(17-15-29)39(48)44-22-8-3-9-23-44)46-36(24-28-10-4-2-5-11-28)40(49)45-27-33-13-7-6-12-32(33)25-35(45)41(46)50/h6-7,12-21,28,35-37H,2-5,8-11,22-27H2,(H,43,47)/t35-,36-,37?/m0/s1
InChIKeyNUCVEWMYWQAEAX-JTTVYFNNSA-N
MW671.84 g/mol
LogP6.36
Rot. Bonds8

About 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide

2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide (PubChem CID 54130661) has the molecular formula C41H45N5O4 and a molecular weight of 671.84 g/mol. Its IUPAC name is 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
PubChem CID54130661
Molecular FormulaC41H45N5O4
Molecular Weight671.84 g/mol
Exact Mass671.35
IUPAC Name2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
SMILES[C-]#[N+]c1ccc(C(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)N2C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2CC2CCCCC2)cc1
InChIInChI=1S/C41H45N5O4/c1-42-34-20-18-30(19-21-34)37(38(47)43-26-29-14-16-31(17-15-29)39(48)44-22-8-3-9-23-44)46-36(24-28-10-4-2-5-11-28)40(49)45-27-33-13-7-6-12-32(33)25-35(45)41(46)50/h6-7,12-21,28,35-37H,2-5,8-11,22-27H2,(H,43,47)/t35-,36-,37?/m0/s1
InChIKeyNUCVEWMYWQAEAX-JTTVYFNNSA-N
XLogP6.36
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-(4-cyanophenyl)-2-[3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]acetamide
CID 18689594
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159694
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 97118131
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 131927904
N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 46557813
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]indole-1-carboxamide
CID 171536234
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
6-oxo-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-2-carboxamide
CID 56867645
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
2-bromo-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 46655948
2-(2-fluorophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159675

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide (CID 54130661) is 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide is [C-]#[N+]c1ccc(C(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)N2C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2CC2CCCCC2)cc1.
What is the InChIKey of 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide?
The InChIKey is NUCVEWMYWQAEAX-JTTVYFNNSA-N. The full InChI is InChI=1S/C41H45N5O4/c1-42-34-20-18-30(19-21-34)37(38(47)43-26-29-14-16-31(17-15-29)39(48)44-22-8-3-9-23-44)46-36(24-28-10-4-2-5-11-28)40(49)45-27-33-13-7-6-12-32(33)25-35(45)41(46)50/h6-7,12-21,28,35-37H,2-5,8-11,22-27H2,(H,43,47)/t35-,36-,37?/m0/s1.
What are the key properties of 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide?
2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide has a molecular weight of 671.84 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,11aS)-3-(cyclohexylmethyl)-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-isocyanophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 54130661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).