3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

C21H26N6 — CID 137214984

IUPAC3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESCc1ccc2cc1-c1cnn3ccc(nc13)NCCC1CCCN1CCN2
InChIInChI=1S/C21H26N6/c1-15-4-5-16-13-18(15)19-14-24-27-11-7-20(25-21(19)27)23-8-6-17-3-2-10-26(17)12-9-22-16/h4-5,7,11,13-14,17,22H,2-3,6,8-10,12H2,1H3,(H,23,25)
InChIKeyLOQUVBWPHIYKQU-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.40
Rot. Bonds

About 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (PubChem CID 137214984) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.

Molecular Properties

Compound Name3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
PubChem CID137214984
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESCc1ccc2cc1-c1cnn3ccc(nc13)NCCC1CCCN1CCN2
InChIInChI=1S/C21H26N6/c1-15-4-5-16-13-18(15)19-14-24-27-11-7-20(25-21(19)27)23-8-6-17-3-2-10-26(17)12-9-22-16/h4-5,7,11,13-14,17,22H,2-3,6,8-10,12H2,1H3,(H,23,25)
InChIKeyLOQUVBWPHIYKQU-UHFFFAOYSA-N
XLogP3.40
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene with MolForge

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Related Compounds

(9S)-3-methyl-7-oxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137214967
(9R,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215000
(8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
CID 137214996
(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215033
2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile
CID 136644755
(15R)-4-fluoro-7-oxa-11,17,21,22,25-pentazapentacyclo[16.5.2.12,6.011,15.021,24]hexacosa-1(24),2(26),3,5,18(25),19,22-heptaene
CID 137013977
(9S)-3-fluoro-7,11-dioxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137215029
(9S)-3-fluoro-5-methyl-7,13,16,20,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 163508182
3-fluoro-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
CID 145044035
(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
CID 161140913
10-(3-cyclopropyloxiran-2-yl)-4-(methoxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
CID 137127857
4-fluoro-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-one
CID 144702355

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The IUPAC name of 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (CID 137214984) is 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.
What is the SMILES notation for 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The canonical SMILES for 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is Cc1ccc2cc1-c1cnn3ccc(nc13)NCCC1CCCN1CCN2.
What is the InChIKey of 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The InChIKey is LOQUVBWPHIYKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-15-4-5-16-13-18(15)19-14-24-27-11-7-20(25-21(19)27)23-8-6-17-3-2-10-26(17)12-9-22-16/h4-5,7,11,13-14,17,22H,2-3,6,8-10,12H2,1H3,(H,23,25).
What are the key properties of 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene has a molecular weight of 362.48 g/mol, XLogP of 3.40, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7,10,17,21,22,25-hexazapentacyclo[16.5.2.12,6.010,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is sourced from PubChem (CID 137214984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).