18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione

C23H29N7O2 — CID 90948936

IUPAC18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione
SMILESCN1CCCC(=O)N2CCN(CC2)c2ncnc3c2C(/C=N\C2C=CC=C(C2)C1)C(=O)N3
InChIInChI=1S/C23H29N7O2/c1-28-7-3-6-19(31)29-8-10-30(11-9-29)22-20-18(23(32)27-21(20)25-15-26-22)13-24-17-5-2-4-16(12-17)14-28/h2,4-5,13,15,17-18H,3,6-12,14H2,1H3,(H,25,26,27,32)/b24-13-
InChIKeyQJOIOUXIOLBJHG-CFRMEGHHSA-N
MW435.53 g/mol
LogP1.21
Rot. Bonds

About 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione

18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione (PubChem CID 90948936) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione.

Molecular Properties

Compound Name18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione
PubChem CID90948936
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione
SMILESCN1CCCC(=O)N2CCN(CC2)c2ncnc3c2C(/C=N\C2C=CC=C(C2)C1)C(=O)N3
InChIInChI=1S/C23H29N7O2/c1-28-7-3-6-19(31)29-8-10-30(11-9-29)22-20-18(23(32)27-21(20)25-15-26-22)13-24-17-5-2-4-16(12-17)14-28/h2,4-5,13,15,17-18H,3,6-12,14H2,1H3,(H,25,26,27,32)/b24-13-
InChIKeyQJOIOUXIOLBJHG-CFRMEGHHSA-N
XLogP1.21
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione 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

Tofacitinib metabolite-1
CID 67965296
(12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione
CID 91102061
2-piperazin-1-yl-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 13784161
5,7-dimethyl-2-piperazin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 14856010
5-Methyl-2-piperidin-1-yl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 24988079
3-(4-methyl-3-(methyl(6-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
CID 51034261
4-(methyl(4-methylpiperidin-3-yl)amino)-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one
CID 67056767
1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one
CID 67965150
4-[methyl-[(3R,4R)-4-methyl-1-propanoylpiperidin-3-yl]amino]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 67965151
4-[methyl-[(3R,4R)-4-methylpiperidin-3-yl]amino]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 67965299
3-[(3R,4R)-3-[[(E)-but-2-enyl]-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 68342571
1,3,5,7,11,18,24-Heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),9,11,13,15,17,19,21,25-undecaene-8,23-dione
CID 68423688

Frequently Asked Questions

What is the IUPAC name of 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione?
The IUPAC name of 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione (CID 90948936) is 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione.
What is the SMILES notation for 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione?
The canonical SMILES for 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione is CN1CCCC(=O)N2CCN(CC2)c2ncnc3c2C(/C=N\C2C=CC=C(C2)C1)C(=O)N3.
What is the InChIKey of 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione?
The InChIKey is QJOIOUXIOLBJHG-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-28-7-3-6-19(31)29-8-10-30(11-9-29)22-20-18(23(32)27-21(20)25-15-26-22)13-24-17-5-2-4-16(12-17)14-28/h2,4-5,13,15,17-18H,3,6-12,14H2,1H3,(H,25,26,27,32)/b24-13-.
What are the key properties of 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione?
18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione has a molecular weight of 435.53 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione is sourced from PubChem (CID 90948936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).