N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide

C26H32N4O4 — CID 3674781

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(C(C)C(=O)NCCC2=CCCCC2)C(=O)C31C
InChIInChI=1S/C26H32N4O4/c1-16(23(31)27-13-11-17-7-5-4-6-8-17)30-24(32)26(2)22-19(12-14-29(26)25(30)33)20-15-18(34-3)9-10-21(20)28-22/h7,9-10,15-16,28H,4-6,8,11-14H2,1-3H3,(H,27,31)
InChIKeyWMYQFZTYYJFAAC-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.61
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide (PubChem CID 3674781) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide
PubChem CID3674781
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(C(C)C(=O)NCCC2=CCCCC2)C(=O)C31C
InChIInChI=1S/C26H32N4O4/c1-16(23(31)27-13-11-17-7-5-4-6-8-17)30-24(32)26(2)22-19(12-14-29(26)25(30)33)20-15-18(34-3)9-10-21(20)28-22/h7,9-10,15-16,28H,4-6,8,11-14H2,1-3H3,(H,27,31)
InChIKeyWMYQFZTYYJFAAC-UHFFFAOYSA-N
XLogP3.61
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide
CID 4639412
(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-pentylpropanamide
CID 7091640
(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 40884670
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
CID 6571371
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)butanamide
CID 4837078
N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide
CID 3249337
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147734
(2S)-N-cyclopentyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide
CID 7091570
methyl 4,5-dimethoxy-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzoate
CID 6570979
N-[2-(2-fluorophenyl)ethyl]-3-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)butanamide
CID 4834724
4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide
CID 40872607
(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 7091133

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide (CID 3674781) is N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(C(C)C(=O)NCCC2=CCCCC2)C(=O)C31C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide?
The InChIKey is WMYQFZTYYJFAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-16(23(31)27-13-11-17-7-5-4-6-8-17)30-24(32)26(2)22-19(12-14-29(26)25(30)33)20-15-18(34-3)9-10-21(20)28-22/h7,9-10,15-16,28H,4-6,8,11-14H2,1-3H3,(H,27,31).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide has a molecular weight of 464.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)propanamide is sourced from PubChem (CID 3674781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).