(4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene

C24H41N5 — CID 162483903

IUPAC(4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene
SMILESCCC1CCN[C@@H]2CCCC[C@H]2NCc2cccc(n2)CN[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C24H41N5/c1-2-18-14-15-25-21-10-3-4-11-22(21)26-16-19-8-7-9-20(28-19)17-27-23-12-5-6-13-24(23)29-18/h7-9,18,21-27,29H,2-6,10-17H2,1H3/t18?,21-,22-,23-,24-/m1/s1
InChIKeyIFSHSBLGYQIYSR-JRZAHVDZSA-N
MW399.63 g/mol
LogP3.24
Rot. Bonds1

About (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene

(4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene (PubChem CID 162483903) has the molecular formula C24H41N5 and a molecular weight of 399.63 g/mol. Its IUPAC name is (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene.

Molecular Properties

Compound Name(4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene
PubChem CID162483903
Molecular FormulaC24H41N5
Molecular Weight399.63 g/mol
Exact Mass399.34
IUPAC Name(4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene
SMILESCCC1CCN[C@@H]2CCCC[C@H]2NCc2cccc(n2)CN[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C24H41N5/c1-2-18-14-15-25-21-10-3-4-11-22(21)26-16-19-8-7-9-20(28-19)17-27-23-12-5-6-13-24(23)29-18/h7-9,18,21-27,29H,2-6,10-17H2,1H3/t18?,21-,22-,23-,24-/m1/s1
InChIKeyIFSHSBLGYQIYSR-JRZAHVDZSA-N
XLogP3.24
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene with MolForge

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Related Compounds

(4R,9S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 162300662
(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59602778
(14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59897822
(4S,9S,19S,24S)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 101400439
(4S,9S,19S,24R,34S,39S,49R,54S)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),12(64),13,15,27(63),28,30,42,44,46(62),57,59-dodecaene
CID 24939617
carbanide;manganese;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 146901665
carbanide;manganese;(4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;yttrium
CID 58292386
tetrakis(dichloromanganese);tetrakis((4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene)
CID 161374572
(2S,9R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867679
(2S,14R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 58595835
(1R)-2-N-[2-[[(1S,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;tris((1S)-2-N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine);(1S)-2-N-[2-[[(1R,2S)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;cis-(1R,2S)-2-N-[2-[[(2S)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;hexakis(dichloromanganese);(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(4R,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;bis((4S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene);(4S,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;(4S,14R,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;tetracosahydrochloride
CID 162299610
dichloromanganese;(2S,4S,9S,14S,19S,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867654

Frequently Asked Questions

What is the IUPAC name of (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene?
The IUPAC name of (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene (CID 162483903) is (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene.
What is the SMILES notation for (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene?
The canonical SMILES for (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene is CCC1CCN[C@@H]2CCCC[C@H]2NCc2cccc(n2)CN[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene?
The InChIKey is IFSHSBLGYQIYSR-JRZAHVDZSA-N. The full InChI is InChI=1S/C24H41N5/c1-2-18-14-15-25-21-10-3-4-11-22(21)26-16-19-8-7-9-20(28-19)17-27-23-12-5-6-13-24(23)29-18/h7-9,18,21-27,29H,2-6,10-17H2,1H3/t18?,21-,22-,23-,24-/m1/s1.
What are the key properties of (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene?
(4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene has a molecular weight of 399.63 g/mol, XLogP of 3.24, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,15R,20R)-11-ethyl-3,10,14,21,27-pentazatetracyclo[21.3.1.04,9.015,20]heptacosa-1(26),23(27),24-triene is sourced from PubChem (CID 162483903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).