N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide

C27H30N4O2 — CID 163091109

IUPACN-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
SMILESCN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC4CCCCC4)c4ccccc34)C21
InChIInChI=1S/C27H30N4O2/c1-29-22-13-7-6-12-21(22)27(33)30-16-15-20-19-11-5-8-14-23(19)31(25(20)26(29)30)17-24(32)28-18-9-3-2-4-10-18/h5-8,11-14,18,26H,2-4,9-10,15-17H2,1H3,(H,28,32)
InChIKeySRTYPUUYWBWKLE-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.24
Rot. Bonds3

About N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide

N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide (PubChem CID 163091109) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
PubChem CID163091109
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
SMILESCN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC4CCCCC4)c4ccccc34)C21
InChIInChI=1S/C27H30N4O2/c1-29-22-13-7-6-12-21(22)27(33)30-16-15-20-19-11-5-8-14-23(19)31(25(20)26(29)30)17-24(32)28-18-9-3-2-4-10-18/h5-8,11-14,18,26H,2-4,9-10,15-17H2,1H3,(H,28,32)
InChIKeySRTYPUUYWBWKLE-UHFFFAOYSA-N
XLogP4.24
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
CID 163081232
N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide
CID 110206299
N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 44777353
N-cyclooctyl-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 22110617
N-cyclohexyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53054967
N-cyclohexyl-2-[3-(2-methylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030701
18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967195
N-cyclopentyl-5-[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 3235637
5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(4-methylphenyl)pentanamide
CID 50762788
N-cyclohexyl-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 8686666
N-cycloheptyl-2-(3-methyl-2-oxoquinolin-1-yl)acetamide
CID 110680359
N-cycloheptyl-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 22200030

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide?
The IUPAC name of N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide (CID 163091109) is N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide is CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC4CCCCC4)c4ccccc34)C21.
What is the InChIKey of N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide?
The InChIKey is SRTYPUUYWBWKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-29-22-13-7-6-12-21(22)27(33)30-16-15-20-19-11-5-8-14-23(19)31(25(20)26(29)30)17-24(32)28-18-9-3-2-4-10-18/h5-8,11-14,18,26H,2-4,9-10,15-17H2,1H3,(H,28,32).
What are the key properties of N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide?
N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide has a molecular weight of 442.56 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide is sourced from PubChem (CID 163091109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).