methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate

C30H34ClF3N5O4+ — CID 155687900

IUPACmethyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate
SMILESCOC(=O)CCC1CC[C@@]2(C(=O)N3CCc4nc(Cl)nc([N+]5=C[C@]5(C)c5cc(N)cc(C(F)(F)F)c5)c4C3)COCC2C1
InChIInChI=1S/C30H34ClF3N5O4/c1-28(18-10-19(30(32,33)34)12-21(35)11-18)15-39(28)25-22-13-38(8-6-23(22)36-27(31)37-25)26(41)29-7-5-17(3-4-24(40)42-2)9-20(29)14-43-16-29/h10-12,15,17,20H,3-9,13-14,16,35H2,1-2H3/q+1/t17?,20?,28-,29-/m1/s1
InChIKeyUGPCBSVKISUBRE-YCVCDZLUSA-N
MW621.08 g/mol
LogP4.65
Rot. Bonds6

About methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate

methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate (PubChem CID 155687900) has the molecular formula C30H34ClF3N5O4+ and a molecular weight of 621.08 g/mol. Its IUPAC name is methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate
PubChem CID155687900
Molecular FormulaC30H34ClF3N5O4+
Molecular Weight621.08 g/mol
Exact Mass620.22
IUPAC Namemethyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate
SMILESCOC(=O)CCC1CC[C@@]2(C(=O)N3CCc4nc(Cl)nc([N+]5=C[C@]5(C)c5cc(N)cc(C(F)(F)F)c5)c4C3)COCC2C1
InChIInChI=1S/C30H34ClF3N5O4/c1-28(18-10-19(30(32,33)34)12-21(35)11-18)15-39(28)25-22-13-38(8-6-23(22)36-27(31)37-25)26(41)29-7-5-17(3-4-24(40)42-2)9-20(29)14-43-16-29/h10-12,15,17,20H,3-9,13-14,16,35H2,1-2H3/q+1/t17?,20?,28-,29-/m1/s1
InChIKeyUGPCBSVKISUBRE-YCVCDZLUSA-N
XLogP4.65
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.08
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate with MolForge

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Related Compounds

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(oxolan-3-yl)methanone
CID 155686859
methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate
CID 155687213
[4-[[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
CID 155687711
methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate
CID 162762721

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate?
The IUPAC name of methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate (CID 155687900) is methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate.
What is the SMILES notation for methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate?
The canonical SMILES for methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate is COC(=O)CCC1CC[C@@]2(C(=O)N3CCc4nc(Cl)nc([N+]5=C[C@]5(C)c5cc(N)cc(C(F)(F)F)c5)c4C3)COCC2C1.
What is the InChIKey of methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate?
The InChIKey is UGPCBSVKISUBRE-YCVCDZLUSA-N. The full InChI is InChI=1S/C30H34ClF3N5O4/c1-28(18-10-19(30(32,33)34)12-21(35)11-18)15-39(28)25-22-13-38(8-6-23(22)36-27(31)37-25)26(41)29-7-5-17(3-4-24(40)42-2)9-20(29)14-43-16-29/h10-12,15,17,20H,3-9,13-14,16,35H2,1-2H3/q+1/t17?,20?,28-,29-/m1/s1.
What are the key properties of methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate?
methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate has a molecular weight of 621.08 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7aS)-7a-[4-[(2S)-2-[3-amino-5-(trifluoromethyl)phenyl]-2-methylazirin-1-ium-1-yl]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran-5-yl]propanoate is sourced from PubChem (CID 155687900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).