(9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one

C20H21N5O — CID 90058675

IUPAC(9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
SMILESCc1nc2cccc3c2nc1NCCCC[C@@H]1CNC(=O)c2cc-3[nH]c21
InChIInChI=1S/C20H21N5O/c1-11-19-21-8-3-2-5-12-10-22-20(26)14-9-16(24-17(12)14)13-6-4-7-15(23-11)18(13)25-19/h4,6-7,9,12,24H,2-3,5,8,10H2,1H3,(H,21,25)(H,22,26)/t12-/m1/s1
InChIKeyMLAWVMHISKOVHW-GFCCVEGCSA-N
MW347.42 g/mol
LogP3.36
Rot. Bonds

About (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one

(9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one (PubChem CID 90058675) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one.

Molecular Properties

Compound Name(9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
PubChem CID90058675
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
SMILESCc1nc2cccc3c2nc1NCCCC[C@@H]1CNC(=O)c2cc-3[nH]c21
InChIInChI=1S/C20H21N5O/c1-11-19-21-8-3-2-5-12-10-22-20(26)14-9-16(24-17(12)14)13-6-4-7-15(23-11)18(13)25-19/h4,6-7,9,12,24H,2-3,5,8,10H2,1H3,(H,21,25)(H,22,26)/t12-/m1/s1
InChIKeyMLAWVMHISKOVHW-GFCCVEGCSA-N
XLogP3.36
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
The IUPAC name of (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one (CID 90058675) is (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one.
What is the SMILES notation for (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
The canonical SMILES for (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one is Cc1nc2cccc3c2nc1NCCCC[C@@H]1CNC(=O)c2cc-3[nH]c21.
What is the InChIKey of (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
The InChIKey is MLAWVMHISKOVHW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N5O/c1-11-19-21-8-3-2-5-12-10-22-20(26)14-9-16(24-17(12)14)13-6-4-7-15(23-11)18(13)25-19/h4,6-7,9,12,24H,2-3,5,8,10H2,1H3,(H,21,25)(H,22,26)/t12-/m1/s1.
What are the key properties of (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
(9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one has a molecular weight of 347.42 g/mol, XLogP of 3.36, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one is sourced from PubChem (CID 90058675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).