(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

C26H38N6 — CID 101400439

IUPAC(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
SMILESc1cc2nc(c1)CN[C@H]1CCCC[C@@H]1NCc1cccc(n1)CN[C@H]1CCCC[C@@H]1NC2
InChIInChI=1S/C26H38N6/c1-2-12-24-23(11-1)27-15-19-7-5-9-21(31-19)17-29-25-13-3-4-14-26(25)30-18-22-10-6-8-20(32-22)16-28-24/h5-10,23-30H,1-4,11-18H2/t23-,24-,25-,26-/m0/s1
InChIKeyHAEGCQITXIUYTN-CQJMVLFOSA-N
MW434.63 g/mol
LogP3.17
Rot. Bonds

About (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

(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 (PubChem CID 101400439) has the molecular formula C26H38N6 and a molecular weight of 434.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101400439
Molecular FormulaC26H38N6
Molecular Weight434.63 g/mol
Exact Mass434.32
IUPAC Name(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
SMILESc1cc2nc(c1)CN[C@H]1CCCC[C@@H]1NCc1cccc(n1)CN[C@H]1CCCC[C@@H]1NC2
InChIInChI=1S/C26H38N6/c1-2-12-24-23(11-1)27-15-19-7-5-9-21(31-19)17-29-25-13-3-4-14-26(25)30-18-22-10-6-8-20(32-22)16-28-24/h5-10,23-30H,1-4,11-18H2/t23-,24-,25-,26-/m0/s1
InChIKeyHAEGCQITXIUYTN-CQJMVLFOSA-N
XLogP3.17
TPSA73.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
(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
(9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene
CID 102099170
(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene
CID 11125587
3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
CID 56616203

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1cc2nc(c1)CN[C@H]1CCCC[C@@H]1NCc1cccc(n1)CN[C@H]1CCCC[C@@H]1NC2.
What is the InChIKey of (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?
The InChIKey is HAEGCQITXIUYTN-CQJMVLFOSA-N. The full InChI is InChI=1S/C26H38N6/c1-2-12-24-23(11-1)27-15-19-7-5-9-21(31-19)17-29-25-13-3-4-14-26(25)30-18-22-10-6-8-20(32-22)16-28-24/h5-10,23-30H,1-4,11-18H2/t23-,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.63 g/mol, XLogP of 3.17, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101400439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).