(18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene

C21H20N6O2 — CID 164538527

IUPAC(18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene
SMILESCc1ccc2c(n1)/C=C/c1n[nH]c3cnc(cc13)-c1cnn(C)c1OCCCO2
InChIInChI=1S/C21H20N6O2/c1-13-4-7-20-17(24-13)6-5-16-14-10-18(22-12-19(14)26-25-16)15-11-23-27(2)21(15)29-9-3-8-28-20/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,26)/b6-5+
InChIKeyLGJOVNDUVXWUFV-AATRIKPKSA-N
MW388.43 g/mol
LogP3.39
Rot. Bonds

About (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene

(18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene (PubChem CID 164538527) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene.

Molecular Properties

Compound Name(18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene
PubChem CID164538527
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name(18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene
SMILESCc1ccc2c(n1)/C=C/c1n[nH]c3cnc(cc13)-c1cnn(C)c1OCCCO2
InChIInChI=1S/C21H20N6O2/c1-13-4-7-20-17(24-13)6-5-16-14-10-18(22-12-19(14)26-25-16)15-11-23-27(2)21(15)29-9-3-8-28-20/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,26)/b6-5+
InChIKeyLGJOVNDUVXWUFV-AATRIKPKSA-N
XLogP3.39
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene with MolForge

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Related Compounds

(18E)-N-[2-(dimethylamino)ethyl]-5-methyl-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538505
(17E)-5,14,15-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12,15,17,19,22,25-nonaene
CID 172572836
(18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538361
(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid
CID 164538413
(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538327
(18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide
CID 164538463
methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate
CID 174014062
(18E)-5-methyl-N-propan-2-yl-8,11-dioxa-4,5,13,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide
CID 178184920
(17E)-5,10,14-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaen-11-one
CID 170618676
15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene
CID 178007056
(17E)-5,15-dimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaene
CID 170449784
ethane;7-methyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine
CID 142348231

Frequently Asked Questions

What is the IUPAC name of (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene?
The IUPAC name of (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene (CID 164538527) is (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene.
What is the SMILES notation for (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene?
The canonical SMILES for (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene is Cc1ccc2c(n1)/C=C/c1n[nH]c3cnc(cc13)-c1cnn(C)c1OCCCO2.
What is the InChIKey of (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene?
The InChIKey is LGJOVNDUVXWUFV-AATRIKPKSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13-4-7-20-17(24-13)6-5-16-14-10-18(22-12-19(14)26-25-16)15-11-23-27(2)21(15)29-9-3-8-28-20/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,26)/b6-5+.
What are the key properties of (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene?
(18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene has a molecular weight of 388.43 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene is sourced from PubChem (CID 164538527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).