(9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide

C34H34F3N5O4 — CID 134809541

IUPAC(9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
SMILESCOc1ccc2cc1Nc1ccc(cc1)C[C@H](NCc1ccncc1)C(=O)N(C)[C@H](C(=O)NCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C34H34F3N5O4/c1-42-30(32(43)40-21-23-5-10-27(11-6-23)46-34(35,36)37)19-25-7-12-31(45-2)28(18-25)41-26-8-3-22(4-9-26)17-29(33(42)44)39-20-24-13-15-38-16-14-24/h3-16,18,29-30,39,41H,17,19-21H2,1-2H3,(H,40,43)/t29-,30-/m0/s1
InChIKeyCGOPAMRDDHNEQE-KYJUHHDHSA-N
MW633.67 g/mol
LogP5.13
Rot. Bonds8

About (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide

(9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide (PubChem CID 134809541) has the molecular formula C34H34F3N5O4 and a molecular weight of 633.67 g/mol. Its IUPAC name is (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
PubChem CID134809541
Molecular FormulaC34H34F3N5O4
Molecular Weight633.67 g/mol
Exact Mass633.26
IUPAC Name(9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
SMILESCOc1ccc2cc1Nc1ccc(cc1)C[C@H](NCc1ccncc1)C(=O)N(C)[C@H](C(=O)NCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C34H34F3N5O4/c1-42-30(32(43)40-21-23-5-10-27(11-6-23)46-34(35,36)37)19-25-7-12-31(45-2)28(18-25)41-26-8-3-22(4-9-26)17-29(33(42)44)39-20-24-13-15-38-16-14-24/h3-16,18,29-30,39,41H,17,19-21H2,1-2H3,(H,40,43)/t29-,30-/m0/s1
InChIKeyCGOPAMRDDHNEQE-KYJUHHDHSA-N
XLogP5.13
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.67
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide with MolForge

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Related Compounds

(9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
CID 134808587
4-methoxy-N-(pyridin-4-ylmethyl)-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide
CID 23141454
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
4-methoxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544548
1-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46048576
1-methyl-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 110687261
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851251
1-methyl-N-[[4-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 144650708
ethyl 4-[(3R)-2,5-dioxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]benzoate
CID 27356759
4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 54585944
4-ethoxy-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24575944
(2S,4S)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120619401

Frequently Asked Questions

What is the IUPAC name of (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
The IUPAC name of (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide (CID 134809541) is (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide.
What is the SMILES notation for (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
The canonical SMILES for (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide is COc1ccc2cc1Nc1ccc(cc1)C[C@H](NCc1ccncc1)C(=O)N(C)[C@H](C(=O)NCc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
The InChIKey is CGOPAMRDDHNEQE-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H34F3N5O4/c1-42-30(32(43)40-21-23-5-10-27(11-6-23)46-34(35,36)37)19-25-7-12-31(45-2)28(18-25)41-26-8-3-22(4-9-26)17-29(33(42)44)39-20-24-13-15-38-16-14-24/h3-16,18,29-30,39,41H,17,19-21H2,1-2H3,(H,40,43)/t29-,30-/m0/s1.
What are the key properties of (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
(9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide has a molecular weight of 633.67 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide is sourced from PubChem (CID 134809541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).