4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile

C46H46N6O4 — CID 102289171

IUPAC4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
SMILESCn1ccnc1COc1c2cccc1Cc1cccc(c1OCCCC#N)Cc1cccc(c1OCc1nccn1C)Cc1cccc(c1OCCCC#N)C2
InChIInChI=1S/C46H46N6O4/c1-51-23-21-49-41(51)31-55-45-37-15-9-16-38(45)28-34-12-8-14-36(44(34)54-26-6-4-20-48)30-40-18-10-17-39(46(40)56-32-42-50-22-24-52(42)2)29-35-13-7-11-33(27-37)43(35)53-25-5-3-19-47/h7-18,21-24H,3-6,25-32H2,1-2H3
InChIKeyNVMMFVZUXGQHRK-UHFFFAOYSA-N
MW746.91 g/mol
LogP8.35
Rot. Bonds14

About 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile

4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile (PubChem CID 102289171) has the molecular formula C46H46N6O4 and a molecular weight of 746.91 g/mol. Its IUPAC name is 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
PubChem CID102289171
Molecular FormulaC46H46N6O4
Molecular Weight746.91 g/mol
Exact Mass746.36
IUPAC Name4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
SMILESCn1ccnc1COc1c2cccc1Cc1cccc(c1OCCCC#N)Cc1cccc(c1OCc1nccn1C)Cc1cccc(c1OCCCC#N)C2
InChIInChI=1S/C46H46N6O4/c1-51-23-21-49-41(51)31-55-45-37-15-9-16-38(45)28-34-12-8-14-36(44(34)54-26-6-4-20-48)30-40-18-10-17-39(46(40)56-32-42-50-22-24-52(42)2)29-35-13-7-11-33(27-37)43(35)53-25-5-3-19-47/h7-18,21-24H,3-6,25-32H2,1-2H3
InChIKeyNVMMFVZUXGQHRK-UHFFFAOYSA-N
XLogP8.35
TPSA120.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile with MolForge

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Related Compounds

4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
CID 22957564
1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole
CID 101085620
2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile
CID 43144039
1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole
CID 101462703
1-[3-chloro-2-[(1-methylimidazol-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608705
1-methyl-4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazine
CID 58996743
3-[(1-methylimidazol-2-yl)methoxy]aniline
CID 39201154
4-[[5,11,17,23-tetratert-butyl-27-(3-cyanopropoxy)-26,28-bis[3-(1,3-dioxoisoindol-2-yl)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butanenitrile
CID 11423407
ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole
CID 139144903
3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
CID 11158060
3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile
CID 63015009
1-[(1-methylimidazol-2-yl)methyl]pyrrole-2-carbonitrile
CID 114652451

Frequently Asked Questions

What is the IUPAC name of 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile?
The IUPAC name of 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile (CID 102289171) is 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile.
What is the SMILES notation for 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile?
The canonical SMILES for 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile is Cn1ccnc1COc1c2cccc1Cc1cccc(c1OCCCC#N)Cc1cccc(c1OCc1nccn1C)Cc1cccc(c1OCCCC#N)C2.
What is the InChIKey of 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile?
The InChIKey is NVMMFVZUXGQHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N6O4/c1-51-23-21-49-41(51)31-55-45-37-15-9-16-38(45)28-34-12-8-14-36(44(34)54-26-6-4-20-48)30-40-18-10-17-39(46(40)56-32-42-50-22-24-52(42)2)29-35-13-7-11-33(27-37)43(35)53-25-5-3-19-47/h7-18,21-24H,3-6,25-32H2,1-2H3.
What are the key properties of 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile?
4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile has a molecular weight of 746.91 g/mol, XLogP of 8.35, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile is sourced from PubChem (CID 102289171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).