24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione

C29H35N7O2 — CID 160713796

IUPAC24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione
SMILESCC1NC(=O)CN2CCN(CC2)Cc2cccc(c2)Cc2cc(ncn2)Nc2cccc(c2)CCNC1=O
InChIInChI=1S/C29H35N7O2/c1-21-29(38)30-9-8-22-4-3-7-25(15-22)34-27-17-26(31-20-32-27)16-23-5-2-6-24(14-23)18-35-10-12-36(13-11-35)19-28(37)33-21/h2-7,14-15,17,20-21H,8-13,16,18-19H2,1H3,(H,30,38)(H,33,37)(H,31,32,34)
InChIKeyRSEVTHJOKREJHS-UHFFFAOYSA-N
MW513.65 g/mol
LogP2.11
Rot. Bonds

About 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione

24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione (PubChem CID 160713796) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione.

Molecular Properties

Compound Name24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione
PubChem CID160713796
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione
SMILESCC1NC(=O)CN2CCN(CC2)Cc2cccc(c2)Cc2cc(ncn2)Nc2cccc(c2)CCNC1=O
InChIInChI=1S/C29H35N7O2/c1-21-29(38)30-9-8-22-4-3-7-25(15-22)34-27-17-26(31-20-32-27)16-23-5-2-6-24(14-23)18-35-10-12-36(13-11-35)19-28(37)33-21/h2-7,14-15,17,20-21H,8-13,16,18-19H2,1H3,(H,30,38)(H,33,37)(H,31,32,34)
InChIKeyRSEVTHJOKREJHS-UHFFFAOYSA-N
XLogP2.11
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione with MolForge

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Related Compounds

21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one
CID 59375827
24-ethyl-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaen-20-one;methane
CID 159103116
1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952538
18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione
CID 59375724
15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
CID 59375885
3,5,7,15,21,26,31-heptazapentacyclo[23.3.1.12,6.18,12.017,21]hentriaconta-1(29),2(31),3,5,8,10,12(30),25,27-nonaen-16-one
CID 59475700
(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione
CID 59375707
15-ethyl-25-oxa-2,4,6,8,15,20-hexazatetracyclo[24.2.2.13,7.19,13]dotriaconta-1(28),3(32),4,6,9,11,13(31),26,29-nonaen-19-one
CID 59375917
3,5,7,14,20,26,31-heptazapentacyclo[22.3.1.12,6.18,12.114,18]hentriaconta-1(27),2(31),3,5,8,10,12(30),24(28),25-nonaen-19-one
CID 59148926
23-prop-2-enyl-5,7,14,17,20,23,26,29-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 118429776
21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one
CID 134238364
2-azabicyclo[3.3.1]nona-1(8),5(9),6-triene;4-methylpiperidine
CID 174923461

Frequently Asked Questions

What is the IUPAC name of 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione?
The IUPAC name of 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione (CID 160713796) is 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione.
What is the SMILES notation for 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione?
The canonical SMILES for 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione is CC1NC(=O)CN2CCN(CC2)Cc2cccc(c2)Cc2cc(ncn2)Nc2cccc(c2)CCNC1=O.
What is the InChIKey of 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione?
The InChIKey is RSEVTHJOKREJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-21-29(38)30-9-8-22-4-3-7-25(15-22)34-27-17-26(31-20-32-27)16-23-5-2-6-24(14-23)18-35-10-12-36(13-11-35)19-28(37)33-21/h2-7,14-15,17,20-21H,8-13,16,18-19H2,1H3,(H,30,38)(H,33,37)(H,31,32,34).
What are the key properties of 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione?
24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione has a molecular weight of 513.65 g/mol, XLogP of 2.11, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione is sourced from PubChem (CID 160713796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).