N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide

C31H32N4O6 — CID 157251510

IUPACN-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C(=O)COC5CCCCO5)cc4)c2c1)CN1CC3C(=O)N(C)C1=O
InChIInChI=1S/C31H32N4O6/c1-3-27(37)32-21-11-12-22-24(14-21)35(25-17-34-16-23(29(22)25)30(38)33(2)31(34)39)15-19-7-9-20(10-8-19)26(36)18-41-28-6-4-5-13-40-28/h3,7-12,14,23,28H,1,4-6,13,15-18H2,2H3,(H,32,37)
InChIKeyAWJZUJUFZNNBON-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.03
Rot. Bonds8

About N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide

N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide (PubChem CID 157251510) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
PubChem CID157251510
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC NameN-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C(=O)COC5CCCCO5)cc4)c2c1)CN1CC3C(=O)N(C)C1=O
InChIInChI=1S/C31H32N4O6/c1-3-27(37)32-21-11-12-22-24(14-21)35(25-17-34-16-23(29(22)25)30(38)33(2)31(34)39)15-19-7-9-20(10-8-19)26(36)18-41-28-6-4-5-13-40-28/h3,7-12,14,23,28H,1,4-6,13,15-18H2,2H3,(H,32,37)
InChIKeyAWJZUJUFZNNBON-UHFFFAOYSA-N
XLogP4.03
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide with MolForge

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Related Compounds

N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
CID 157105918
N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
CID 157105916
4-[[14-methyl-13,15-dioxo-5-[(prop-2-enoylamino)methyl]-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]benzoic acid
CID 118884623
tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate
CID 118884637
4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
CID 145012289
(E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 130264150
4-[(5-ethoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzamide
CID 130264306
3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid
CID 130265469
2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
CID 166835301
N-[4-(oxan-2-yloxy)phenyl]prop-2-enamide
CID 143844107
N-hydroxy-4-[(4-methyl-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)methyl]benzamide;4-[(4-methyl-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)methyl]benzoic acid;4-[(4-methyl-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)methyl]-N-(oxan-2-yloxy)benzamide
CID 160999358
1-naphthalen-2-yl-2-(oxan-2-yloxy)ethanone
CID 10945509

Frequently Asked Questions

What is the IUPAC name of N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide?
The IUPAC name of N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide (CID 157251510) is N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide.
What is the SMILES notation for N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide?
The canonical SMILES for N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C(=O)COC5CCCCO5)cc4)c2c1)CN1CC3C(=O)N(C)C1=O.
What is the InChIKey of N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide?
The InChIKey is AWJZUJUFZNNBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-3-27(37)32-21-11-12-22-24(14-21)35(25-17-34-16-23(29(22)25)30(38)33(2)31(34)39)15-19-7-9-20(10-8-19)26(36)18-41-28-6-4-5-13-40-28/h3,7-12,14,23,28H,1,4-6,13,15-18H2,2H3,(H,32,37).
What are the key properties of N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide?
N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide has a molecular weight of 556.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide is sourced from PubChem (CID 157251510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).