2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C27H32N4O4 — CID 25426113

IUPAC2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc(OC)c1OC
InChIInChI=1S/C27H32N4O4/c1-17-8-9-21-20(12-17)19-6-5-7-22-26(19)31(21)11-10-30(22)16-25(32)29-28-15-18-13-23(33-2)27(35-4)24(14-18)34-3/h8-9,12-15,22H,5-7,10-11,16H2,1-4H3,(H,29,32)/b28-15-/t22-/m1/s1
InChIKeyJOHSIMWQSZWYTL-HSMHNTNPSA-N
MW476.58 g/mol
LogP3.82
Rot. Bonds7

About 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 25426113) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID25426113
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc(OC)c1OC
InChIInChI=1S/C27H32N4O4/c1-17-8-9-21-20(12-17)19-6-5-7-22-26(19)31(21)11-10-30(22)16-25(32)29-28-15-18-13-23(33-2)27(35-4)24(14-18)34-3/h8-9,12-15,22H,5-7,10-11,16H2,1-4H3,(H,29,32)/b28-15-/t22-/m1/s1
InChIKeyJOHSIMWQSZWYTL-HSMHNTNPSA-N
XLogP3.82
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
CID 135708350
2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 6556960
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
CID 7376250
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358
N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine
CID 2840523
2-chloro-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone
CID 712165
6-[(2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867870
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 41068426
(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenylpropan-2-ol
CID 7011186
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 25426113) is 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc(OC)c1OC.
What is the InChIKey of 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is JOHSIMWQSZWYTL-HSMHNTNPSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-17-8-9-21-20(12-17)19-6-5-7-22-26(19)31(21)11-10-30(22)16-25(32)29-28-15-18-13-23(33-2)27(35-4)24(14-18)34-3/h8-9,12-15,22H,5-7,10-11,16H2,1-4H3,(H,29,32)/b28-15-/t22-/m1/s1.
What are the key properties of 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 476.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 25426113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).