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

C25H37N7O2 — CID 170618229

IUPAC2-[[(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
SMILESCCN1CCO/C(NCCO)=C(/C(C)N)CC(C)c2[nH]nc3ccc(cc23)-c2cnn(C)c2C1
InChIInChI=1S/C25H37N7O2/c1-5-32-9-11-34-25(27-8-10-33)19(17(3)26)12-16(2)24-20-13-18(6-7-22(20)29-30-24)21-14-28-31(4)23(21)15-32/h6-7,13-14,16-17,27,33H,5,8-12,15,26H2,1-4H3,(H,29,30)/b25-19+
InChIKeyNWPORZVNXZBUJO-NCELDCMTSA-N
MW467.62 g/mol
LogP2.45
Rot. Bonds5

About 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

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 (PubChem CID 170618229) has the molecular formula C25H37N7O2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID170618229
Molecular FormulaC25H37N7O2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Name2-[[(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
SMILESCCN1CCO/C(NCCO)=C(/C(C)N)CC(C)c2[nH]nc3ccc(cc23)-c2cnn(C)c2C1
InChIInChI=1S/C25H37N7O2/c1-5-32-9-11-34-25(27-8-10-33)19(17(3)26)12-16(2)24-20-13-18(6-7-22(20)29-30-24)21-14-28-31(4)23(21)15-32/h6-7,13-14,16-17,27,33H,5,8-12,15,26H2,1-4H3,(H,29,30)/b25-19+
InChIKeyNWPORZVNXZBUJO-NCELDCMTSA-N
XLogP2.45
TPSA117.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
(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
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
(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
(2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol
CID 178006984
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
(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
(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCO/C(NCCO)=C(/C(C)N)CC(C)c2[nH]nc3ccc(cc23)-c2cnn(C)c2C1.
What is the InChIKey of 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?
The InChIKey is NWPORZVNXZBUJO-NCELDCMTSA-N. The full InChI is InChI=1S/C25H37N7O2/c1-5-32-9-11-34-25(27-8-10-33)19(17(3)26)12-16(2)24-20-13-18(6-7-22(20)29-30-24)21-14-28-31(4)23(21)15-32/h6-7,13-14,16-17,27,33H,5,8-12,15,26H2,1-4H3,(H,29,30)/b25-19+.
What are the key properties of 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?
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 has a molecular weight of 467.62 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170618229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).