(1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide

C37H35N3O3 — CID 67581104

IUPAC(1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide
SMILESCOc1ccc(C=CC(=O)N2C[C@H]3[C@@]4(c5ccccc5)CC[C@H](c5ccccc54)[C@@]3(C(=O)NCc3cccnc3)C2)cc1
InChIInChI=1S/C37H35N3O3/c1-43-29-16-13-26(14-17-29)15-18-34(41)40-24-33-36(28-9-3-2-4-10-28)20-19-32(30-11-5-6-12-31(30)36)37(33,25-40)35(42)39-23-27-8-7-21-38-22-27/h2-18,21-22,32-33H,19-20,23-25H2,1H3,(H,39,42)/t32-,33+,36-,37+/m1/s1
InChIKeyXNQIABDSHTYCBK-SWCRAJNGSA-N
MW569.71 g/mol
LogP5.74
Rot. Bonds7

About (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide

(1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide (PubChem CID 67581104) has the molecular formula C37H35N3O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide.

Molecular Properties

Compound Name(1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide
PubChem CID67581104
Molecular FormulaC37H35N3O3
Molecular Weight569.71 g/mol
Exact Mass569.27
IUPAC Name(1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide
SMILESCOc1ccc(C=CC(=O)N2C[C@H]3[C@@]4(c5ccccc5)CC[C@H](c5ccccc54)[C@@]3(C(=O)NCc3cccnc3)C2)cc1
InChIInChI=1S/C37H35N3O3/c1-43-29-16-13-26(14-17-29)15-18-34(41)40-24-33-36(28-9-3-2-4-10-28)20-19-32(30-11-5-6-12-31(30)36)37(33,25-40)35(42)39-23-27-8-7-21-38-22-27/h2-18,21-22,32-33H,19-20,23-25H2,1H3,(H,39,42)/t32-,33+,36-,37+/m1/s1
InChIKeyXNQIABDSHTYCBK-SWCRAJNGSA-N
XLogP5.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide with MolForge

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Related Compounds

3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
CID 960092
1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3899033
(E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
CID 92763270
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 55917404
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 749217
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CID 166233761
2-[4-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 1446584
1-(4-methoxyphenyl)sulfonyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680456
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
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CID 683234

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide?
The IUPAC name of (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide (CID 67581104) is (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide.
What is the SMILES notation for (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide?
The canonical SMILES for (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide is COc1ccc(C=CC(=O)N2C[C@H]3[C@@]4(c5ccccc5)CC[C@H](c5ccccc54)[C@@]3(C(=O)NCc3cccnc3)C2)cc1.
What is the InChIKey of (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide?
The InChIKey is XNQIABDSHTYCBK-SWCRAJNGSA-N. The full InChI is InChI=1S/C37H35N3O3/c1-43-29-16-13-26(14-17-29)15-18-34(41)40-24-33-36(28-9-3-2-4-10-28)20-19-32(30-11-5-6-12-31(30)36)37(33,25-40)35(42)39-23-27-8-7-21-38-22-27/h2-18,21-22,32-33H,19-20,23-25H2,1H3,(H,39,42)/t32-,33+,36-,37+/m1/s1.
What are the key properties of (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide?
(1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,13S)-11-[3-(4-methoxyphenyl)prop-2-enoyl]-1-phenyl-N-(pyridin-3-ylmethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide is sourced from PubChem (CID 67581104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).