(11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C24H27ClN6O4 — CID 166870353

IUPAC(11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCOCC4)nc(-c4cc(C)cc(N)n4)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C24H27ClN6O4/c1-3-18(32)30-4-5-31-15(12-30)13-35-22-19(24(31)33)23(29-6-8-34-9-7-29)28-21(20(22)25)16-10-14(2)11-17(26)27-16/h3,10-11,15H,1,4-9,12-13H2,2H3,(H2,26,27)/t15-/m1/s1
InChIKeyZNSNTMHNYURQPR-OAHLLOKOSA-N
MW498.97 g/mol
LogP1.76
Rot. Bonds3

About (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166870353) has the molecular formula C24H27ClN6O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID166870353
Molecular FormulaC24H27ClN6O4
Molecular Weight498.97 g/mol
Exact Mass498.18
IUPAC Name(11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCOCC4)nc(-c4cc(C)cc(N)n4)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C24H27ClN6O4/c1-3-18(32)30-4-5-31-15(12-30)13-35-22-19(24(31)33)23(29-6-8-34-9-7-29)28-21(20(22)25)16-10-14(2)11-17(26)27-16/h3,10-11,15H,1,4-9,12-13H2,2H3,(H2,26,27)/t15-/m1/s1
InChIKeyZNSNTMHNYURQPR-OAHLLOKOSA-N
XLogP1.76
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Launch Full Analysis

Related Compounds

(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2R)-2-methylmorpholin-4-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869585
(11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870276
(11R)-7-chloro-4-[(3R)-3,4-dimethylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869438
(11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869934
(11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870706
(11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870255
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820448
(11R)-7-chloro-6-(2-chloro-6-fluorophenyl)-4-[2,2-dimethyl-4-(methylamino)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870433
(11R)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-4-(2,3,4-trimethylpiperazin-1-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820683
(11R)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-4-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870165
(11R)-7-chloro-4-[(2S,3R)-2,3-dimethyl-4-(trifluoromethyl)piperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870218
(11R)-7-chloro-6-(2-chloro-6-fluorophenyl)-4-[(4R)-2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870251

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870353) is (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C=CC(=O)N1CCN2C(=O)c3c(N4CCOCC4)nc(-c4cc(C)cc(N)n4)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is ZNSNTMHNYURQPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27ClN6O4/c1-3-18(32)30-4-5-31-15(12-30)13-35-22-19(24(31)33)23(29-6-8-34-9-7-29)28-21(20(22)25)16-10-14(2)11-17(26)27-16/h3,10-11,15H,1,4-9,12-13H2,2H3,(H2,26,27)/t15-/m1/s1.
What are the key properties of (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 498.97 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(6-amino-4-methyl-2-pyridinyl)-7-chloro-4-morpholin-4-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166870353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).