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

C24H27N7O — CID 59475700

IUPAC3,5,7,15,21,26,31-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
SMILESO=C1NCCc2cccc(c2)Nc2ncnc(n2)-c2ccnc(c2)CCCN2CCCC12
InChIInChI=1S/C24H27N7O/c32-23-21-7-3-13-31(21)12-2-6-19-15-18(9-11-25-19)22-27-16-28-24(30-22)29-20-5-1-4-17(14-20)8-10-26-23/h1,4-5,9,11,14-16,21H,2-3,6-8,10,12-13H2,(H,26,32)(H,27,28,29,30)
InChIKeyRQXDDPOCHRIJOG-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.75
Rot. Bonds

About 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

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 (PubChem CID 59475700) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5,7,15,21,26,31-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
PubChem CID59475700
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name3,5,7,15,21,26,31-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
SMILESO=C1NCCc2cccc(c2)Nc2ncnc(n2)-c2ccnc(c2)CCCN2CCCC12
InChIInChI=1S/C24H27N7O/c32-23-21-7-3-13-31(21)12-2-6-19-15-18(9-11-25-19)22-27-16-28-24(30-22)29-20-5-1-4-17(14-20)8-10-26-23/h1,4-5,9,11,14-16,21H,2-3,6-8,10,12-13H2,(H,26,32)(H,27,28,29,30)
InChIKeyRQXDDPOCHRIJOG-UHFFFAOYSA-N
XLogP2.75
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid
CID 15952735
5-chloro-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 15952641
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
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620
formaldehyde;3,5,7,14,19,30-hexazapentacyclo[21.3.1.12,6.18,12.114,18]triaconta-1(26),2(30),3,5,8,10,12(29),23(27),24-nonaene
CID 143387534
14-ethyl-3,5,7,14,17,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),21(25),22-nonaen-16-one
CID 59148950
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
(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
19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one
CID 59475868
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
(18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one
CID 70804628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCCc2cccc(c2)Nc2ncnc(n2)-c2ccnc(c2)CCCN2CCCC12.
What is the InChIKey of 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?
The InChIKey is RQXDDPOCHRIJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c32-23-21-7-3-13-31(21)12-2-6-19-15-18(9-11-25-19)22-27-16-28-24(30-22)29-20-5-1-4-17(14-20)8-10-26-23/h1,4-5,9,11,14-16,21H,2-3,6-8,10,12-13H2,(H,26,32)(H,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 429.53 g/mol, XLogP of 2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59475700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).