3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate

C29H22N2O4 — CID 11597832

IUPAC3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc2c3c1cccc3c(=O)n1c3cccc4cccc(nc21)c43
InChIInChI=1S/C29H22N2O4/c1-17(2)29(33)35-16-6-15-34-24-14-13-20-26-19(24)9-5-10-21(26)28(32)31-23-12-4-8-18-7-3-11-22(25(18)23)30-27(20)31/h3-5,7-14H,1,6,15-16H2,2H3
InChIKeyHBNQJWOXDDTRHS-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.63
Rot. Bonds6

About 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate

3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate (PubChem CID 11597832) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate
PubChem CID11597832
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc2c3c1cccc3c(=O)n1c3cccc4cccc(nc21)c43
InChIInChI=1S/C29H22N2O4/c1-17(2)29(33)35-16-6-15-34-24-14-13-20-26-19(24)9-5-10-21(26)28(32)31-23-12-4-8-18-7-3-11-22(25(18)23)30-27(20)31/h3-5,7-14H,1,6,15-16H2,2H3
InChIKeyHBNQJWOXDDTRHS-UHFFFAOYSA-N
XLogP5.63
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

5-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate
CID 11669647
5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride
CID 159126363
(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione
CID 155401312
15-(4-acetylpiperazin-1-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 15508560
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione
CID 59006109
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbaldehyde
CID 88895903
6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate
CID 11691000
9-ethenylcarbazole;15-[2-hydroxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one;methane;2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate;2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride
CID 160950208
3-anthracen-1-ylpropyl 2-methylprop-2-enoate
CID 164705675
3-(8-hydroxyquinolin-5-yl)propyl 2-methylprop-2-enoate
CID 151753034
N-(2-hydroxyethyl)-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxamide
CID 122483122

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate (CID 11597832) is 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc2c3c1cccc3c(=O)n1c3cccc4cccc(nc21)c43.
What is the InChIKey of 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate?
The InChIKey is HBNQJWOXDDTRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c1-17(2)29(33)35-16-6-15-34-24-14-13-20-26-19(24)9-5-10-21(26)28(32)31-23-12-4-8-18-7-3-11-22(25(18)23)30-27(20)31/h3-5,7-14H,1,6,15-16H2,2H3.
What are the key properties of 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate?
3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate has a molecular weight of 462.51 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-9-yl)oxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 11597832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).