(9S,13S)-13,16-dimethyl-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

C21H23N5O — CID 73056836

IUPAC(9S,13S)-13,16-dimethyl-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
SMILESCc1nc2cccc3c2nc1N[C@@H](C)CCC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIInChI=1S/C21H23N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h4,7-9,11,13,25H,3,5-6,10H2,1-2H3,(H,22,27)(H,23,26)/t11-,13-/m0/s1
InChIKeyISSQSUGBRMTNBJ-AAEUAGOBSA-N
MW361.45 g/mol
LogP3.74
Rot. Bonds

About (9S,13S)-13,16-dimethyl-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

(9S,13S)-13,16-dimethyl-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 73056836) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (9S,13S)-13,16-dimethyl-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(9S,13S)-13,16-dimethyl-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 CID73056836
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(9S,13S)-13,16-dimethyl-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
SMILESCc1nc2cccc3c2nc1N[C@@H](C)CCC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIInChI=1S/C21H23N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h4,7-9,11,13,25H,3,5-6,10H2,1-2H3,(H,22,27)(H,23,26)/t11-,13-/m0/s1
InChIKeyISSQSUGBRMTNBJ-AAEUAGOBSA-N
XLogP3.74
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (9S,13S)-13,16-dimethyl-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 (9S,13S)-13,16-dimethyl-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 (9S,13S)-13,16-dimethyl-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 73056836) is (9S,13S)-13,16-dimethyl-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 (9S,13S)-13,16-dimethyl-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 (9S,13S)-13,16-dimethyl-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 Cc1nc2cccc3c2nc1N[C@@H](C)CCC[C@H]1CNC(=O)c2cc-3[nH]c21.
What is the InChIKey of (9S,13S)-13,16-dimethyl-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 ISSQSUGBRMTNBJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C21H23N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h4,7-9,11,13,25H,3,5-6,10H2,1-2H3,(H,22,27)(H,23,26)/t11-,13-/m0/s1.
What are the key properties of (9S,13S)-13,16-dimethyl-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?
(9S,13S)-13,16-dimethyl-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 361.45 g/mol, XLogP of 3.74, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S)-13,16-dimethyl-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 73056836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).