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

C27H35N7O2 — CID 170447212

IUPAC2-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
SMILESCc1c2c(nn1CCC(C)(C)O)CN(C)C[C@H](C)Oc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2
InChIInChI=1S/C27H35N7O2/c1-17-15-32(5)16-25-20(18(2)34(31-25)12-11-27(3,4)35)8-10-24-21-13-19(7-9-23(21)29-30-24)22-14-28-33(6)26(22)36-17/h7-10,13-14,17,35H,11-12,15-16H2,1-6H3,(H,29,30)/b10-8+/t17-/m0/s1
InChIKeyVPEQWWALAGBRJA-VMSUTVGLSA-N
MW489.62 g/mol
LogP4.01
Rot. Bonds3

About 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

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 (PubChem CID 170447212) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170447212
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name2-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
SMILESCc1c2c(nn1CCC(C)(C)O)CN(C)C[C@H](C)Oc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2
InChIInChI=1S/C27H35N7O2/c1-17-15-32(5)16-25-20(18(2)34(31-25)12-11-27(3,4)35)8-10-24-21-13-19(7-9-23(21)29-30-24)22-14-28-33(6)26(22)36-17/h7-10,13-14,17,35H,11-12,15-16H2,1-6H3,(H,29,30)/b10-8+/t17-/m0/s1
InChIKeyVPEQWWALAGBRJA-VMSUTVGLSA-N
XLogP4.01
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(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
(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 178184967
(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
(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
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
(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170618112
(8S,18E)-15-ethoxy-5,8,10-trimethyl-7-oxa-4,5,10,16,21,22-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12(17),13,15,18,20(27),22,24-decaene
CID 170448297
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
(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
(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
(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 172572848

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(nn1CCC(C)(C)O)CN(C)C[C@H](C)Oc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2.
What is the InChIKey of 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?
The InChIKey is VPEQWWALAGBRJA-VMSUTVGLSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-17-15-32(5)16-25-20(18(2)34(31-25)12-11-27(3,4)35)8-10-24-21-13-19(7-9-23(21)29-30-24)22-14-28-33(6)26(22)36-17/h7-10,13-14,17,35H,11-12,15-16H2,1-6H3,(H,29,30)/b10-8+/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.62 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170447212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).