2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol

C28H35N7O3 — CID 170617645

IUPAC2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol
SMILESCC(C)Oc1nn(CCO)c2c1/C=C\c1[nH]nc3ccc(cc13)-c1cnn(C)c1OC1CCCN(C2)C1C
InChIInChI=1S/C28H35N7O3/c1-17(2)37-27-20-8-10-24-21-14-19(7-9-23(21)30-31-24)22-15-29-33(4)28(22)38-26-6-5-11-34(18(26)3)16-25(20)35(32-27)12-13-36/h7-10,14-15,17-18,26,36H,5-6,11-13,16H2,1-4H3,(H,30,31)/b10-8-
InChIKeyKQPNXDOPKCRIOI-NTMALXAHSA-N
MW517.63 g/mol
LogP3.86
Rot. Bonds4

About 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol

2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol (PubChem CID 170617645) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol.

Molecular Properties

Compound Name2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol
PubChem CID170617645
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol
SMILESCC(C)Oc1nn(CCO)c2c1/C=C\c1[nH]nc3ccc(cc13)-c1cnn(C)c1OC1CCCN(C2)C1C
InChIInChI=1S/C28H35N7O3/c1-17(2)37-27-20-8-10-24-21-14-19(7-9-23(21)30-31-24)22-15-29-33(4)28(22)38-26-6-5-11-34(18(26)3)16-25(20)35(32-27)12-13-36/h7-10,14-15,17-18,26,36H,5-6,11-13,16H2,1-4H3,(H,30,31)/b10-8-
InChIKeyKQPNXDOPKCRIOI-NTMALXAHSA-N
XLogP3.86
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol with MolForge

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Related Compounds

2-[(8S,12S,20E)-18-ethoxy-5,10,13-trimethyl-7-oxa-4,5,10,13,16,17,23,24-octazahexacyclo[20.5.2.02,6.08,12.015,19.025,29]nonacosa-1(28),2(6),3,15(19),17,20,22(29),24,26-nonaen-16-yl]ethanol
CID 170450082
(17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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(16),14,17,19(26),21,23-nonaene-8-carbonitrile
CID 170617953
2-[(9S,17E)-15-ethoxy-9-ethyl-5,10-dimethyl-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(16),14,17,19(26),21,23-nonaen-13-yl]ethanol
CID 170448246
2-[(17E)-5,8,10-trimethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-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(16),14,17,19(26),21,23-nonaen-13-yl]ethyl hypofluorite
CID 170618345
(17E)-5,8,10,15-tetramethyl-14-(2-pyrrolidin-1-ylethyl)-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(26),21,23-nonaene
CID 170617864
(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-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(16),14,17,19(26),21,23-nonaene
CID 170618156
(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
(8S,17E)-5,8,10,15-tetramethyl-14-(2-morpholin-4-ylethyl)-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(26),21,23-nonaene
CID 170617669
(2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-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(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol
CID 177061646
(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
(8S,17E)-10-ethyl-5,8,14,15-tetramethyl-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(26),21,23-nonaene
CID 170617884
2-methyl-4-[(8S,17E)-5,8,10,15-tetramethyl-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(26),21,23-nonaen-14-yl]butan-2-ol
CID 170447212

Frequently Asked Questions

What is the IUPAC name of 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol?
The IUPAC name of 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol (CID 170617645) is 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol.
What is the SMILES notation for 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol?
The canonical SMILES for 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol is CC(C)Oc1nn(CCO)c2c1/C=C\c1[nH]nc3ccc(cc13)-c1cnn(C)c1OC1CCCN(C2)C1C.
What is the InChIKey of 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol?
The InChIKey is KQPNXDOPKCRIOI-NTMALXAHSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-17(2)37-27-20-8-10-24-21-14-19(7-9-23(21)30-31-24)22-15-29-33(4)28(22)38-26-6-5-11-34(18(26)3)16-25(20)35(32-27)12-13-36/h7-10,14-15,17-18,26,36H,5-6,11-13,16H2,1-4H3,(H,30,31)/b10-8-.
What are the key properties of 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol?
2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol has a molecular weight of 517.63 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(19E)-5,29-dimethyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaen-15-yl]ethanol is sourced from PubChem (CID 170617645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).