2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one

C19H18N6O — CID 10043239

IUPAC2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one
SMILESO=C1NCCCNc2cc(ccn2)-c2ccnc(n2)Nc2ccc1cc2
InChIInChI=1S/C19H18N6O/c26-18-13-2-4-15(5-3-13)24-19-23-11-7-16(25-19)14-6-10-21-17(12-14)20-8-1-9-22-18/h2-7,10-12H,1,8-9H2,(H,20,21)(H,22,26)(H,23,24,25)
InChIKeyPENFEWCQFLXSPC-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.83
Rot. Bonds

About 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one

2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one (PubChem CID 10043239) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one.

Molecular Properties

Compound Name2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one
PubChem CID10043239
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one
SMILESO=C1NCCCNc2cc(ccn2)-c2ccnc(n2)Nc2ccc1cc2
InChIInChI=1S/C19H18N6O/c26-18-13-2-4-15(5-3-13)24-19-23-11-7-16(25-19)14-6-10-21-17(12-14)20-8-1-9-22-18/h2-7,10-12H,1,8-9H2,(H,20,21)(H,22,26)(H,23,24,25)
InChIKeyPENFEWCQFLXSPC-UHFFFAOYSA-N
XLogP2.83
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one with MolForge

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Related Compounds

5,7,15,19,21,26-hexazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-14-one
CID 10044068
5,7,15,18,20,25-hexazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-14-one
CID 11725170
10-chloro-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427986
16-methyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427717
5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
CID 89458634
6-methyl-9,11,17,19,23,26,34-heptazapentacyclo[24.3.2.215,18.14,8.110,14]pentatriaconta-4(35),5,7,10,12,14(34),15,17,32-nonaen-24-one
CID 123634948
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
24-amino-11-fluoro-14-oxa-5,7,19,23,27-pentazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
CID 170002905
23-amino-11-ethoxy-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170002175
10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 86299140
(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one
CID 70804602
11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one
CID 70804546

Frequently Asked Questions

What is the IUPAC name of 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one?
The IUPAC name of 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one (CID 10043239) is 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one.
What is the SMILES notation for 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one?
The canonical SMILES for 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one is O=C1NCCCNc2cc(ccn2)-c2ccnc(n2)Nc2ccc1cc2.
What is the InChIKey of 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one?
The InChIKey is PENFEWCQFLXSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c26-18-13-2-4-15(5-3-13)24-19-23-11-7-16(25-19)14-6-10-21-17(12-14)20-8-1-9-22-18/h2-7,10-12H,1,8-9H2,(H,20,21)(H,22,26)(H,23,24,25).
What are the key properties of 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one?
2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one has a molecular weight of 346.39 g/mol, XLogP of 2.83, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one is sourced from PubChem (CID 10043239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).