5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene

C22H27N7O — CID 170449691

IUPAC5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene
SMILESCc1nn(C)c2c1CC(C)c1[nH]nc3ccc(cc13)-c1cnn(C)c1CNCCO2
InChIInChI=1S/C22H27N7O/c1-13-9-16-14(2)27-29(4)22(16)30-8-7-23-12-20-18(11-24-28(20)3)15-5-6-19-17(10-15)21(13)26-25-19/h5-6,10-11,13,23H,7-9,12H2,1-4H3,(H,25,26)
InChIKeyKCAQIGOJDMSJOV-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.83
Rot. Bonds

About 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene

5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene (PubChem CID 170449691) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene.

Molecular Properties

Compound Name5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene
PubChem CID170449691
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene
SMILESCc1nn(C)c2c1CC(C)c1[nH]nc3ccc(cc13)-c1cnn(C)c1CNCCO2
InChIInChI=1S/C22H27N7O/c1-13-9-16-14(2)27-29(4)22(16)30-8-7-23-12-20-18(11-24-28(20)3)15-5-6-19-17(10-15)21(13)26-25-19/h5-6,10-11,13,23H,7-9,12H2,1-4H3,(H,25,26)
InChIKeyKCAQIGOJDMSJOV-UHFFFAOYSA-N
XLogP2.83
TPSA85.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene with MolForge

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Related Compounds

5,13,15,18-tetramethyl-8,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene
CID 170618487
(12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine
CID 170617775
2-[[(12E)-13-(1-aminoethyl)-8-ethyl-5,15-dimethyl-11-oxa-4,5,8,17,18-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-yl]amino]ethanol
CID 170618229
(19E)-5,11,17-trimethyl-15-(2-pyrrolidin-1-ylethyl)-7,10,13-trioxa-4,5,15,16,22,23-hexazapentacyclo[19.5.2.02,6.014,18.024,28]octacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaene
CID 170447099
4-(5,8,15-trimethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl)pyrrolidin-3-ol
CID 175965878
(3S,4S)-4-[(17E)-5,15-dimethyl-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(26),21,23-nonaen-14-yl]piperidin-3-ol
CID 178184927
(17E)-15-(methoxymethyl)-5,13-dimethyl-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(16),14,17,19(26),21,23-nonaene
CID 170618291
(17E)-5,15-dimethyl-7,10,13-trioxa-4,5,20,21-tetrazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 178184969
1,3-dimethyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 75465061
(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
(17Z)-5,8,15-trimethyl-21-(oxan-2-yl)-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaene
CID 170618095
(13R,21E)-5-methyl-17-piperidin-4-yl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one
CID 170434502

Frequently Asked Questions

What is the IUPAC name of 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene?
The IUPAC name of 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene (CID 170449691) is 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene.
What is the SMILES notation for 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene?
The canonical SMILES for 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene is Cc1nn(C)c2c1CC(C)c1[nH]nc3ccc(cc13)-c1cnn(C)c1CNCCO2.
What is the InChIKey of 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene?
The InChIKey is KCAQIGOJDMSJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-13-9-16-14(2)27-29(4)22(16)30-8-7-23-12-20-18(11-24-28(20)3)15-5-6-19-17(10-15)21(13)26-25-19/h5-6,10-11,13,23H,7-9,12H2,1-4H3,(H,25,26).
What are the key properties of 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene?
5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene has a molecular weight of 405.51 g/mol, XLogP of 2.83, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,15,18-tetramethyl-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene is sourced from PubChem (CID 170449691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).