12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone

C41H28N2O6 — CID 123739274

IUPAC12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone
SMILESC#Cc1c2ccc3c4c(ccc(c5ccc6c(c15)=C(C)C(=O)N(Cc1ccc(OC)cc1)C6=O)c24)C(=O)N(Cc1ccc(OC)cc1)C3=O
InChIInChI=1S/C41H28N2O6/c1-5-27-28-14-18-32-37-33(41(47)43(40(32)46)21-24-8-12-26(49-4)13-9-24)19-16-30(36(28)37)29-15-17-31-34(35(27)29)22(2)38(44)42(39(31)45)20-23-6-10-25(48-3)11-7-23/h1,6-19H,20-21H2,2-4H3
InChIKeyOGFGHWOFBAVJCQ-UHFFFAOYSA-N
MW644.68 g/mol
LogP6.01
Rot. Bonds6

About 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone

12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone (PubChem CID 123739274) has the molecular formula C41H28N2O6 and a molecular weight of 644.68 g/mol. Its IUPAC name is 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone
PubChem CID123739274
Molecular FormulaC41H28N2O6
Molecular Weight644.68 g/mol
Exact Mass644.19
IUPAC Name12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone
SMILESC#Cc1c2ccc3c4c(ccc(c5ccc6c(c15)=C(C)C(=O)N(Cc1ccc(OC)cc1)C6=O)c24)C(=O)N(Cc1ccc(OC)cc1)C3=O
InChIInChI=1S/C41H28N2O6/c1-5-27-28-14-18-32-37-33(41(47)43(40(32)46)21-24-8-12-26(49-4)13-9-24)19-16-30(36(28)37)29-15-17-31-34(35(27)29)22(2)38(44)42(39(31)45)20-23-6-10-25(48-3)11-7-23/h1,6-19H,20-21H2,2-4H3
InChIKeyOGFGHWOFBAVJCQ-UHFFFAOYSA-N
XLogP6.01
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
CID 159967461
7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 164766706
7,18-bis[(3-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 20661232
7-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-18-[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 118667346
ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 170012242
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one
CID 155195332
4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde
CID 54770634
7,18-bis(2-phenylethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[[4-(hydroxymethyl)phenyl]methyl]-18-[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;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;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 160531997
9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 163259541
6-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194845

Frequently Asked Questions

What is the IUPAC name of 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone?
The IUPAC name of 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone (CID 123739274) is 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone.
What is the SMILES notation for 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone?
The canonical SMILES for 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone is C#Cc1c2ccc3c4c(ccc(c5ccc6c(c15)=C(C)C(=O)N(Cc1ccc(OC)cc1)C6=O)c24)C(=O)N(Cc1ccc(OC)cc1)C3=O.
What is the InChIKey of 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone?
The InChIKey is OGFGHWOFBAVJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2O6/c1-5-27-28-14-18-32-37-33(41(47)43(40(32)46)21-24-8-12-26(49-4)13-9-24)19-16-30(36(28)37)29-15-17-31-34(35(27)29)22(2)38(44)42(39(31)45)20-23-6-10-25(48-3)11-7-23/h1,6-19H,20-21H2,2-4H3.
What are the key properties of 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone?
12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone has a molecular weight of 644.68 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethynyl-7,18-bis[(4-methoxyphenyl)methyl]-9-methyl-7,18-diazahexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2,4,9,11,13,15,20(24),21-nonaene-6,8,17,19-tetrone is sourced from PubChem (CID 123739274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).