[(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol

C27H34N8O2 — CID 170617814

IUPAC[(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol
SMILESCc1nn(C2CCN(C)C2)c2c1/C=C\c1nn(CO)c3ccc(cc13)-c1cnn(C)c1CN(C)CCO2
InChIInChI=1S/C27H34N8O2/c1-18-21-6-7-24-22-13-19(5-8-25(22)34(17-36)30-24)23-14-28-33(4)26(23)16-32(3)11-12-37-27(21)35(29-18)20-9-10-31(2)15-20/h5-8,13-14,20,36H,9-12,15-17H2,1-4H3/b7-6-
InChIKeyGZTQLSGOKXYDCJ-SREVYHEPSA-N
MW502.62 g/mol
LogP2.76
Rot. Bonds2

About [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol

[(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol (PubChem CID 170617814) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol.

Molecular Properties

Compound Name[(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol
PubChem CID170617814
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name[(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol
SMILESCc1nn(C2CCN(C)C2)c2c1/C=C\c1nn(CO)c3ccc(cc13)-c1cnn(C)c1CN(C)CCO2
InChIInChI=1S/C27H34N8O2/c1-18-21-6-7-24-22-13-19(5-8-25(22)34(17-36)30-24)23-14-28-33(4)26(23)16-32(3)11-12-37-27(21)35(29-18)20-9-10-31(2)15-20/h5-8,13-14,20,36H,9-12,15-17H2,1-4H3/b7-6-
InChIKeyGZTQLSGOKXYDCJ-SREVYHEPSA-N
XLogP2.76
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol?
The IUPAC name of [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol (CID 170617814) is [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol.
What is the SMILES notation for [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol?
The canonical SMILES for [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol is Cc1nn(C2CCN(C)C2)c2c1/C=C\c1nn(CO)c3ccc(cc13)-c1cnn(C)c1CN(C)CCO2.
What is the InChIKey of [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol?
The InChIKey is GZTQLSGOKXYDCJ-SREVYHEPSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-18-21-6-7-24-22-13-19(5-8-25(22)34(17-36)30-24)23-14-28-33(4)26(23)16-32(3)11-12-37-27(21)35(29-18)20-9-10-31(2)15-20/h5-8,13-14,20,36H,9-12,15-17H2,1-4H3/b7-6-.
What are the key properties of [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol?
[(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol has a molecular weight of 502.62 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-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(16),14,17,19,22(26),23-nonaen-21-yl]methanol is sourced from PubChem (CID 170617814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).