17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C25H22ClN5O2 — CID 41079946

IUPAC17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1ccc(Cl)cc1-n1c2nc3ccccc3nc2c2c(=O)n(C[C@@H]3CCCO3)c(C)nc21
InChIInChI=1S/C25H22ClN5O2/c1-14-9-10-16(26)12-20(14)31-23-21(22-24(31)29-19-8-4-3-7-18(19)28-22)25(32)30(15(2)27-23)13-17-6-5-11-33-17/h3-4,7-10,12,17H,5-6,11,13H2,1-2H3/t17-/m0/s1
InChIKeyJODNAPWSGFOQAI-KRWDZBQOSA-N
MW459.94 g/mol
LogP4.73
Rot. Bonds3

About 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 41079946) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID41079946
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1ccc(Cl)cc1-n1c2nc3ccccc3nc2c2c(=O)n(C[C@@H]3CCCO3)c(C)nc21
InChIInChI=1S/C25H22ClN5O2/c1-14-9-10-16(26)12-20(14)31-23-21(22-24(31)29-19-8-4-3-7-18(19)28-22)25(32)30(15(2)27-23)13-17-6-5-11-33-17/h3-4,7-10,12,17H,5-6,11,13H2,1-2H3/t17-/m0/s1
InChIKeyJODNAPWSGFOQAI-KRWDZBQOSA-N
XLogP4.73
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Related Compounds

17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 40589210
13-(3-ethoxypropyl)-14-methyl-17-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2018529
17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3737187
17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 661838
13-[(2R)-butan-2-yl]-14-methyl-17-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2011641
17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 40589226
17-(4-butylphenyl)-14-ethyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 22695799
5-chloro-2-methyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46310061
17-cyclopentyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2991580
17-(3-chloro-4-methylphenyl)-13-cyclopentyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3804301
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005

Frequently Asked Questions

What is the IUPAC name of 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 41079946) is 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is Cc1ccc(Cl)cc1-n1c2nc3ccccc3nc2c2c(=O)n(C[C@@H]3CCCO3)c(C)nc21.
What is the InChIKey of 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is JODNAPWSGFOQAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-14-9-10-16(26)12-20(14)31-23-21(22-24(31)29-19-8-4-3-7-18(19)28-22)25(32)30(15(2)27-23)13-17-6-5-11-33-17/h3-4,7-10,12,17H,5-6,11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 459.94 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 41079946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).