(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene

C21H35N5 — CID 59602778

IUPAC(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
SMILESc1cc2nc(c1)CN[C@@H]1CCCC[C@@H]1NCCNC1CCCC[C@@H]1NC2
InChIInChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19?,20+,21-/m0/s1
InChIKeyMTQZSJFDXWEENV-ISUXGXDNSA-N
MW357.55 g/mol
LogP2.08
Rot. Bonds

About (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene

(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene (PubChem CID 59602778) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene.

Molecular Properties

Compound Name(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
PubChem CID59602778
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
SMILESc1cc2nc(c1)CN[C@@H]1CCCC[C@@H]1NCCNC1CCCC[C@@H]1NC2
InChIInChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19?,20+,21-/m0/s1
InChIKeyMTQZSJFDXWEENV-ISUXGXDNSA-N
XLogP2.08
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
(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
(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
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
(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 15650611
(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

Frequently Asked Questions

What is the IUPAC name of (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene?
The IUPAC name of (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene (CID 59602778) is (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene.
What is the SMILES notation for (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene?
The canonical SMILES for (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene is c1cc2nc(c1)CN[C@@H]1CCCC[C@@H]1NCCNC1CCCC[C@@H]1NC2.
What is the InChIKey of (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene?
The InChIKey is MTQZSJFDXWEENV-ISUXGXDNSA-N. The full InChI is InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19?,20+,21-/m0/s1.
What are the key properties of (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene?
(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene has a molecular weight of 357.55 g/mol, XLogP of 2.08, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene is sourced from PubChem (CID 59602778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).