(9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one

C22H21N5O — CID 90058782

IUPAC(9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one
SMILESCc1nc2cccc3c2nc1NC1CC(=CC[C@H]2CNC(=O)c4cc-3[nH]c42)C1
InChIInChI=1S/C22H21N5O/c1-11-21-25-14-7-12(8-14)5-6-13-10-23-22(28)16-9-18(26-19(13)16)15-3-2-4-17(24-11)20(15)27-21/h2-5,9,13-14,26H,6-8,10H2,1H3,(H,23,28)(H,25,27)/b12-5-/t13-,14?/m0/s1
InChIKeyXUAJAOYEMZFGEM-RCNQKTOLSA-N
MW371.44 g/mol
LogP3.66
Rot. Bonds

About (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one

(9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one (PubChem CID 90058782) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one.

Molecular Properties

Compound Name(9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one
PubChem CID90058782
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name(9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one
SMILESCc1nc2cccc3c2nc1NC1CC(=CC[C@H]2CNC(=O)c4cc-3[nH]c42)C1
InChIInChI=1S/C22H21N5O/c1-11-21-25-14-7-12(8-14)5-6-13-10-23-22(28)16-9-18(26-19(13)16)15-3-2-4-17(24-11)20(15)27-21/h2-5,9,13-14,26H,6-8,10H2,1H3,(H,23,28)(H,25,27)/b12-5-/t13-,14?/m0/s1
InChIKeyXUAJAOYEMZFGEM-RCNQKTOLSA-N
XLogP3.66
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one?
The IUPAC name of (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one (CID 90058782) is (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one.
What is the SMILES notation for (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one?
The canonical SMILES for (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one is Cc1nc2cccc3c2nc1NC1CC(=CC[C@H]2CNC(=O)c4cc-3[nH]c42)C1.
What is the InChIKey of (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one?
The InChIKey is XUAJAOYEMZFGEM-RCNQKTOLSA-N. The full InChI is InChI=1S/C22H21N5O/c1-11-21-25-14-7-12(8-14)5-6-13-10-23-22(28)16-9-18(26-19(13)16)15-3-2-4-17(24-11)20(15)27-21/h2-5,9,13-14,26H,6-8,10H2,1H3,(H,23,28)(H,25,27)/b12-5-/t13-,14?/m0/s1.
What are the key properties of (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one?
(9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one has a molecular weight of 371.44 g/mol, XLogP of 3.66, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one is sourced from PubChem (CID 90058782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).